2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid

C25H21N3O5 — CID 139295934

IUPAC2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid
SMILESCNC(=O)c1cc(C(=O)O)cc(Cc2cccc3c2ccn3C(=O)OCc2ccccc2)n1
InChIInChI=1S/C25H21N3O5/c1-26-23(29)21-14-18(24(30)31)13-19(27-21)12-17-8-5-9-22-20(17)10-11-28(22)25(32)33-15-16-6-3-2-4-7-16/h2-11,13-14H,12,15H2,1H3,(H,26,29)(H,30,31)
InChIKeyAHOQPCHHCIQWCC-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.87
Rot. Bonds6

About 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid

2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 139295934) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid
PubChem CID139295934
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid
SMILESCNC(=O)c1cc(C(=O)O)cc(Cc2cccc3c2ccn3C(=O)OCc2ccccc2)n1
InChIInChI=1S/C25H21N3O5/c1-26-23(29)21-14-18(24(30)31)13-19(27-21)12-17-8-5-9-22-20(17)10-11-28(22)25(32)33-15-16-6-3-2-4-7-16/h2-11,13-14H,12,15H2,1H3,(H,26,29)(H,30,31)
InChIKeyAHOQPCHHCIQWCC-UHFFFAOYSA-N
XLogP3.87
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-hydroxyphenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
CID 131988896
benzyl 4-bromoindole-1-carboxylate
CID 135393991
benzyl 4-(difluoromethyl)indole-1-carboxylate
CID 175995235
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964
benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate
CID 155238153
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
6-benzyl-2-N-methyl-4-N-(oxetan-3-yl)pyridine-2,4-dicarboxamide
CID 131988817
benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 10769498
4-N-(3-azabicyclo[3.1.0]hexan-6-yl)-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide
CID 131997123
tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate
CID 18550955
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
benzyl 2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]acetate
CID 7980388

Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid (CID 139295934) is 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid is CNC(=O)c1cc(C(=O)O)cc(Cc2cccc3c2ccn3C(=O)OCc2ccccc2)n1.
What is the InChIKey of 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid?
The InChIKey is AHOQPCHHCIQWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-26-23(29)21-14-18(24(30)31)13-19(27-21)12-17-8-5-9-22-20(17)10-11-28(22)25(32)33-15-16-6-3-2-4-7-16/h2-11,13-14H,12,15H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid?
2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 443.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 139295934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).