4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid

C25H20N4O6 — CID 168641836

IUPAC4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3[nH]c(C(=O)O)cc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H20N4O6/c1-34-24(32)20-19(13-7-4-3-5-8-13)15(12-26)22(27)29(21(20)25(33)35-2)18-10-6-9-16-14(18)11-17(28-16)23(30)31/h3-11,19,28H,27H2,1-2H3,(H,30,31)
InChIKeyOOMRWXOZFGEBAW-UHFFFAOYSA-N
MW472.46 g/mol
LogP2.76
Rot. Bonds5

About 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid

4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid (PubChem CID 168641836) has the molecular formula C25H20N4O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
PubChem CID168641836
Molecular FormulaC25H20N4O6
Molecular Weight472.46 g/mol
Exact Mass472.14
IUPAC Name4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3[nH]c(C(=O)O)cc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H20N4O6/c1-34-24(32)20-19(13-7-4-3-5-8-13)15(12-26)22(27)29(21(20)25(33)35-2)18-10-6-9-16-14(18)11-17(28-16)23(30)31/h3-11,19,28H,27H2,1-2H3,(H,30,31)
InChIKeyOOMRWXOZFGEBAW-UHFFFAOYSA-N
XLogP2.76
TPSA158.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(3-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643983
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-4H-pyridine-2,3-dicarboxylate
CID 168645376
dimethyl 6-amino-1-(2-bromo-5-fluoro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641607
dimethyl 6-amino-5-cyano-1-[2-(2-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643266
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
CID 168643530
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-5-cyano-1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643964

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid (CID 168641836) is 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc3[nH]c(C(=O)O)cc23)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid?
The InChIKey is OOMRWXOZFGEBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6/c1-34-24(32)20-19(13-7-4-3-5-8-13)15(12-26)22(27)29(21(20)25(33)35-2)18-10-6-9-16-14(18)11-17(28-16)23(30)31/h3-11,19,28H,27H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid?
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid has a molecular weight of 472.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 168641836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).