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

C20H22ClN2O+ — CID 11913504

IUPAC[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O/c1-13-3-8-18-16(11-13)17-12-22(2)10-9-19(17)23(18)20(24)14-4-6-15(21)7-5-14/h3-8,11,17,19H,9-10,12H2,1-2H3/p+1/t17-,19-/m0/s1
InChIKeyYTJILCCPFZPZBS-HKUYNNGSSA-O
MW341.86 g/mol
LogP2.68
Rot. Bonds1

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

[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone (PubChem CID 11913504) has the molecular formula C20H22ClN2O+ and a molecular weight of 341.86 g/mol. Its IUPAC name is [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
PubChem CID11913504
Molecular FormulaC20H22ClN2O+
Molecular Weight341.86 g/mol
Exact Mass341.14
IUPAC Name[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O/c1-13-3-8-18-16(11-13)17-12-22(2)10-9-19(17)23(18)20(24)14-4-6-15(21)7-5-14/h3-8,11,17,19H,9-10,12H2,1-2H3/p+1/t17-,19-/m0/s1
InChIKeyYTJILCCPFZPZBS-HKUYNNGSSA-O
XLogP2.68
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone with MolForge

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Related Compounds

[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
CID 11914129
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)methanone
CID 7039658
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone
CID 6988224
1-[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-methylpropan-1-one
CID 6569988
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone
CID 6596221
[(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
(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
3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2332096
(4-chlorophenyl)-[(2R,4R)-4-hydroxy-2,6-dimethyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 1423452
1-[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]ethanone
CID 11894422
(4aS,9bR)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583
(4aS,9bR)-5-(2,6-dichlorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928302

Frequently Asked Questions

What is the IUPAC name of [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(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) is [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone is Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone?
The InChIKey is YTJILCCPFZPZBS-HKUYNNGSSA-O. The full InChI is InChI=1S/C20H21ClN2O/c1-13-3-8-18-16(11-13)17-12-22(2)10-9-19(17)23(18)20(24)14-4-6-15(21)7-5-14/h3-8,11,17,19H,9-10,12H2,1-2H3/p+1/t17-,19-/m0/s1.
What are the key properties of [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone?
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone has a molecular weight of 341.86 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 11913504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).