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

C20H23N2O+ — CID 11914129

IUPAC[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O/c1-14-8-9-18-16(12-14)17-13-21(2)11-10-19(17)22(18)20(23)15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3/p+1/t17-,19+/m1/s1
InChIKeyOVDAQVIEYIDYQE-MJGOQNOKSA-O
MW307.42 g/mol
LogP2.03
Rot. Bonds1

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

[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone (PubChem CID 11914129) has the molecular formula C20H23N2O+ and a molecular weight of 307.42 g/mol. Its IUPAC name is [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
PubChem CID11914129
Molecular FormulaC20H23N2O+
Molecular Weight307.42 g/mol
Exact Mass307.18
IUPAC Name[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O/c1-14-8-9-18-16(12-14)17-13-21(2)11-10-19(17)22(18)20(23)15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3/p+1/t17-,19+/m1/s1
InChIKeyOVDAQVIEYIDYQE-MJGOQNOKSA-O
XLogP2.03
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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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,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)methanone
CID 7039658
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,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,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
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
[(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)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583
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)-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-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2476790

Frequently Asked Questions

What is the IUPAC name of [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone?
The IUPAC name of [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone (CID 11914129) is [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone.
What is the SMILES notation for [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone?
The canonical SMILES for [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone is Cc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccccc1.
What is the InChIKey of [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone?
The InChIKey is OVDAQVIEYIDYQE-MJGOQNOKSA-O. The full InChI is InChI=1S/C20H22N2O/c1-14-8-9-18-16(12-14)17-13-21(2)11-10-19(17)22(18)20(23)15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3/p+1/t17-,19+/m1/s1.
What are the key properties of [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone?
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone has a molecular weight of 307.42 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone is sourced from PubChem (CID 11914129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).