1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride

C23H27ClN2O3S — CID 123192705

IUPAC1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride
SMILESCC(=O)Cc1ccc(S(=O)(=O)n2c3c(c4cc(C)ccc42)CN(C)CCC3)cc1.Cl
InChIInChI=1S/C23H26N2O3S.ClH/c1-16-6-11-23-20(13-16)21-15-24(3)12-4-5-22(21)25(23)29(27,28)19-9-7-18(8-10-19)14-17(2)26;/h6-11,13H,4-5,12,14-15H2,1-3H3;1H
InChIKeyAULJCCWCKODPDK-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.12
Rot. Bonds4

About 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride

1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride (PubChem CID 123192705) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride
PubChem CID123192705
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride
SMILESCC(=O)Cc1ccc(S(=O)(=O)n2c3c(c4cc(C)ccc42)CN(C)CCC3)cc1.Cl
InChIInChI=1S/C23H26N2O3S.ClH/c1-16-6-11-23-20(13-16)21-15-24(3)12-4-5-22(21)25(23)29(27,28)19-9-7-18(8-10-19)14-17(2)26;/h6-11,13H,4-5,12,14-15H2,1-3H3;1H
InChIKeyAULJCCWCKODPDK-UHFFFAOYSA-N
XLogP4.12
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride with MolForge

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Related Compounds

6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147103
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547
4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)benzenesulfonamide
CID 71007712
1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324412
tert-butyl 8-bromo-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
CID 86649548
2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58159614
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233338
5-[2-(4-ethylphenyl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147048
5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole
CID 58147006
[4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 131744244
2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 53371848
3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82499865

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride?
The IUPAC name of 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride (CID 123192705) is 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride.
What is the SMILES notation for 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride?
The canonical SMILES for 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride is CC(=O)Cc1ccc(S(=O)(=O)n2c3c(c4cc(C)ccc42)CN(C)CCC3)cc1.Cl.
What is the InChIKey of 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride?
The InChIKey is AULJCCWCKODPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S.ClH/c1-16-6-11-23-20(13-16)21-15-24(3)12-4-5-22(21)25(23)29(27,28)19-9-7-18(8-10-19)14-17(2)26;/h6-11,13H,4-5,12,14-15H2,1-3H3;1H.
What are the key properties of 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride?
1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride has a molecular weight of 447.00 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride is sourced from PubChem (CID 123192705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).