(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole

C21H26N2 — CID 58147095

IUPAC(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CCCC1N2Cc1ccccc1
InChIInChI=1S/C21H26N2/c1-16-10-11-21-18(13-16)19-15-22(2)12-6-9-20(19)23(21)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20H,6,9,12,14-15H2,1-2H3/t19-,20?/m0/s1
InChIKeyDNRSHNWCUJWRFC-XJDOXCRVSA-N
MW306.45 g/mol
LogP4.19
Rot. Bonds2

About (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole

(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole (PubChem CID 58147095) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
PubChem CID58147095
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CCCC1N2Cc1ccccc1
InChIInChI=1S/C21H26N2/c1-16-10-11-21-18(13-16)19-15-22(2)12-6-9-20(19)23(21)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20H,6,9,12,14-15H2,1-2H3/t19-,20?/m0/s1
InChIKeyDNRSHNWCUJWRFC-XJDOXCRVSA-N
XLogP4.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole with MolForge

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Related Compounds

5-benzyl-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 15607671
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrobromide
CID 78113930
1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone
CID 58159520
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
(3aR)-2,4,7-trimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole
CID 143637572
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone
CID 11903766
acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene
CID 143634178
(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
(4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 2316371
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999

Frequently Asked Questions

What is the IUPAC name of (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole?
The IUPAC name of (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole (CID 58147095) is (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole.
What is the SMILES notation for (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole?
The canonical SMILES for (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole is Cc1ccc2c(c1)[C@@H]1CN(C)CCCC1N2Cc1ccccc1.
What is the InChIKey of (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole?
The InChIKey is DNRSHNWCUJWRFC-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H26N2/c1-16-10-11-21-18(13-16)19-15-22(2)12-6-9-20(19)23(21)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20H,6,9,12,14-15H2,1-2H3/t19-,20?/m0/s1.
What are the key properties of (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole?
(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole has a molecular weight of 306.45 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole is sourced from PubChem (CID 58147095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).