1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone

C25H24N3O2+ — CID 91112398

IUPAC1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2)nc2c1[nH]c1cc(C(=O)[N+]3(C)CCCC3)ccc12
InChIInChI=1S/C25H23N3O2/c1-16(29)20-15-21(17-8-4-3-5-9-17)26-23-19-11-10-18(14-22(19)27-24(20)23)25(30)28(2)12-6-7-13-28/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3/p+1
InChIKeyWJBJIHSHWICKMI-UHFFFAOYSA-O
MW398.49 g/mol
LogP4.97
Rot. Bonds3

About 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone

1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone (PubChem CID 91112398) has the molecular formula C25H24N3O2+ and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone
PubChem CID91112398
Molecular FormulaC25H24N3O2+
Molecular Weight398.49 g/mol
Exact Mass398.19
IUPAC Name1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2)nc2c1[nH]c1cc(C(=O)[N+]3(C)CCCC3)ccc12
InChIInChI=1S/C25H23N3O2/c1-16(29)20-15-21(17-8-4-3-5-9-17)26-23-19-11-10-18(14-22(19)27-24(20)23)25(30)28(2)12-6-7-13-28/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3/p+1
InChIKeyWJBJIHSHWICKMI-UHFFFAOYSA-O
XLogP4.97
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-phenyl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605216
methyl 7-morpholin-4-ylsulfonyl-2-phenyl-5H-pyrido[3,2-b]indole-4-carboxylate
CID 66604846
7-morpholin-4-ylsulfonyl-2-phenyl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604540
2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid
CID 66605183
methyl 2-(4-methoxyphenyl)-7-phenylmethoxy-5H-pyrido[3,2-b]indole-4-carboxylate
CID 66605654
N-(2-phenyl-5H-pyrido[3,2-b]indole-4-carbonyl)-1,4-oxazepane-4-carboxamide
CID 68753917
2-(3-chloro-4-fluorophenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604393
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
8-methoxy-2,4-diphenyl-5H-pyrido[3,2-b]indole
CID 132573450
6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 7048477
4-acetyl-3-phenylbenzoic acid
CID 139966982
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone?
The IUPAC name of 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone (CID 91112398) is 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone.
What is the SMILES notation for 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone?
The canonical SMILES for 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone is CC(=O)c1cc(-c2ccccc2)nc2c1[nH]c1cc(C(=O)[N+]3(C)CCCC3)ccc12.
What is the InChIKey of 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone?
The InChIKey is WJBJIHSHWICKMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N3O2/c1-16(29)20-15-21(17-8-4-3-5-9-17)26-23-19-11-10-18(14-22(19)27-24(20)23)25(30)28(2)12-6-7-13-28/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3/p+1.
What are the key properties of 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone?
1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone has a molecular weight of 398.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-methylpyrrolidin-1-ium-1-carbonyl)-2-phenyl-5H-pyrido[3,2-b]indol-4-yl]ethanone is sourced from PubChem (CID 91112398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).