(3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide

C22H26N3O2+ — CID 102007998

IUPAC(3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide
SMILESCC[C@H](C)C(=O)C(=O)NCCc1c(-c2ccc[n+](C)c2)[nH]c2ccccc12
InChIInChI=1S/C22H25N3O2/c1-4-15(2)21(26)22(27)23-12-11-18-17-9-5-6-10-19(17)24-20(18)16-8-7-13-25(3)14-16/h5-10,13-15,24H,4,11-12H2,1-3H3/p+1/t15-/m0/s1
InChIKeyRJHIMMDZJXBPIL-HNNXBMFYSA-O
MW364.47 g/mol
LogP2.93
Rot. Bonds7

About (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide

(3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide (PubChem CID 102007998) has the molecular formula C22H26N3O2+ and a molecular weight of 364.47 g/mol. Its IUPAC name is (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide
PubChem CID102007998
Molecular FormulaC22H26N3O2+
Molecular Weight364.47 g/mol
Exact Mass364.20
IUPAC Name(3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide
SMILESCC[C@H](C)C(=O)C(=O)NCCc1c(-c2ccc[n+](C)c2)[nH]c2ccccc12
InChIInChI=1S/C22H25N3O2/c1-4-15(2)21(26)22(27)23-12-11-18-17-9-5-6-10-19(17)24-20(18)16-8-7-13-25(3)14-16/h5-10,13-15,24H,4,11-12H2,1-3H3/p+1/t15-/m0/s1
InChIKeyRJHIMMDZJXBPIL-HNNXBMFYSA-O
XLogP2.93
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-2-oxo-N-[2-(2-pyridin-3-yl-1H-indol-3-yl)ethyl]pentanamide
CID 102007995
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
N-butan-2-yl-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanamide
CID 55412331
2-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid
CID 141150284
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789052
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-propan-2-ylpropanamide
CID 51229084
2-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776329
(2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 11584498
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(2-methylpropyl)propanamide
CID 17463237
(2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69319135
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide?
The IUPAC name of (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide (CID 102007998) is (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide.
What is the SMILES notation for (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide?
The canonical SMILES for (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide is CC[C@H](C)C(=O)C(=O)NCCc1c(-c2ccc[n+](C)c2)[nH]c2ccccc12.
What is the InChIKey of (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide?
The InChIKey is RJHIMMDZJXBPIL-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H25N3O2/c1-4-15(2)21(26)22(27)23-12-11-18-17-9-5-6-10-19(17)24-20(18)16-8-7-13-25(3)14-16/h5-10,13-15,24H,4,11-12H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide?
(3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide has a molecular weight of 364.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[2-[2-(1-methylpyridin-1-ium-3-yl)-1H-indol-3-yl]ethyl]-2-oxopentanamide is sourced from PubChem (CID 102007998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).