(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide

C20H23ClN3O+ — CID 2317311

IUPAC(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O/c1-13-6-7-18-16(10-13)17-12-23(2)9-8-19(17)24(18)20(25)22-15-5-3-4-14(21)11-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,22,25)/p+1/t17-,19-/m0/s1
InChIKeyYOMCMCXNHFXHSG-HKUYNNGSSA-O
MW356.88 g/mol
LogP3.07
Rot. Bonds1

About (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide

(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide (PubChem CID 2317311) has the molecular formula C20H23ClN3O+ and a molecular weight of 356.88 g/mol. Its IUPAC name is (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide.

Molecular Properties

Compound Name(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
PubChem CID2317311
Molecular FormulaC20H23ClN3O+
Molecular Weight356.88 g/mol
Exact Mass356.15
IUPAC Name(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O/c1-13-6-7-18-16(10-13)17-12-23(2)9-8-19(17)24(18)20(25)22-15-5-3-4-14(21)11-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,22,25)/p+1/t17-,19-/m0/s1
InChIKeyYOMCMCXNHFXHSG-HKUYNNGSSA-O
XLogP3.07
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
CID 11913504
(4aS,9bR)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583
(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 95287990
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 6595947
(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 7860450
(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928250
(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 6569303
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150478
N-(3-chlorophenyl)-6-(cyclohexylamino)-2-methylpyrimidine-4-carboxamide
CID 109363869
N-(3-chlorophenyl)-2,2,4,6-tetramethylquinoline-1-carboxamide
CID 737936
N-(3-chlorophenyl)-6-methylpyridine-2-carboxamide
CID 31698646

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide?
The IUPAC name of (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide (CID 2317311) is (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide.
What is the SMILES notation for (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide?
The canonical SMILES for (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide is Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide?
The InChIKey is YOMCMCXNHFXHSG-HKUYNNGSSA-O. The full InChI is InChI=1S/C20H22ClN3O/c1-13-6-7-18-16(10-13)17-12-23(2)9-8-19(17)24(18)20(25)22-15-5-3-4-14(21)11-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,22,25)/p+1/t17-,19-/m0/s1.
What are the key properties of (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide?
(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide has a molecular weight of 356.88 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide is sourced from PubChem (CID 2317311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).