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

C17H23N2O+ — CID 6988224

IUPAC[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)C1CC1
InChIInChI=1S/C17H22N2O/c1-11-3-6-15-13(9-11)14-10-18(2)8-7-16(14)19(15)17(20)12-4-5-12/h3,6,9,12,14,16H,4-5,7-8,10H2,1-2H3/p+1/t14-,16-/m0/s1
InChIKeyKJALNEGZZLQEGT-HOCLYGCPSA-O
MW271.38 g/mol
LogP1.12
Rot. Bonds1

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

[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone (PubChem CID 6988224) has the molecular formula C17H23N2O+ and a molecular weight of 271.38 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]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone
PubChem CID6988224
Molecular FormulaC17H23N2O+
Molecular Weight271.38 g/mol
Exact Mass271.18
IUPAC Name[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)C1CC1
InChIInChI=1S/C17H22N2O/c1-11-3-6-15-13(9-11)14-10-18(2)8-7-16(14)19(15)17(20)12-4-5-12/h3,6,9,12,14,16H,4-5,7-8,10H2,1-2H3/p+1/t14-,16-/m0/s1
InChIKeyKJALNEGZZLQEGT-HOCLYGCPSA-O
XLogP1.12
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.12
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]-cyclopropylmethanone with MolForge

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Related Compounds

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]-phenylmethanone
CID 11914129
[(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,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
1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one
CID 102054842
(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,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)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2317311
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
CID 52993501
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
(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2476790
(4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928292

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]-cyclopropylmethanone?
The IUPAC name of [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone (CID 6988224) is [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone.
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]-cyclopropylmethanone?
The canonical SMILES for [(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone is Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)C1CC1.
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]-cyclopropylmethanone?
The InChIKey is KJALNEGZZLQEGT-HOCLYGCPSA-O. The full InChI is InChI=1S/C17H22N2O/c1-11-3-6-15-13(9-11)14-10-18(2)8-7-16(14)19(15)17(20)12-4-5-12/h3,6,9,12,14,16H,4-5,7-8,10H2,1-2H3/p+1/t14-,16-/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]-cyclopropylmethanone?
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone has a molecular weight of 271.38 g/mol, XLogP of 1.12, 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]-cyclopropylmethanone is sourced from PubChem (CID 6988224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).