Q105034178

[object Object]
Name(3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1,8-dimethyl-2h,3h,8ah-pyrrolo[2,3-b]indole
WikidataQ105034178
Mol. formulaC23H28N4
CAS registry number-
Mol. weight360.4961

Representations

Temporary LOTUS idLTS0189205
Name(3as,8ar)-3a-[(3as,8ar)-8-methyl-1h,2h,3h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1,8-dimethyl-2h,3h,8ah-pyrrolo[2,3-b]indole
Canonical SMILESCN1CC[C@@]2([C@@]34CCN[C@@H]3N(C)c3ccccc34)c3ccccc3N(C)[C@@H]12
2D SMILESCN1CCC2(C34CCNC3N(C)c3ccccc34)c3ccccc3N(C)C12
IUPAC name(3aS,8aR)-3a-[(3aS,8aR)-8-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1,8-dimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole
InChIInChI=1S/C23H28N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)22-12-14-24-20(22)26(2)18-10-6-4-8-16(18)22/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21-,22-,23-/m1/s1
InChIKeyHVBLNBKSQUKBIS-SSGKUCQKSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)NC3NCCC23C45c6ccccc6NC5NCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Calycanthaceae  Chimonanthus  Chimonanthus praecox Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Calycanthaceae  Chimonanthus  Chimonanthus praecox Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsPyrroloindole alkaloids

Molecular Properties

Total atom number55
Heavy atom number27
Bond count32
Number of carbons23
Minimal number of rings6
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1
Alogp3.35
Alogp211.25
Apol 63.5502
Bpol 37.2098
EccentricConnectivityIndexDescriptor 435
FmfDescriptor 0.8889
Fsp3 0.4783
FragmentComplexityDescriptor 2898.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1393
Xlogp 3.591
ZagrebIndex 168
TopoPSA 21.75