6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid

C25H27N3O5 — CID 146627030

IUPAC6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid
SMILESCOc1ccc(N(C)C(=O)N2CCC(C(=O)c3ccc4cc(C(=O)O)n(C)c4c3)CC2)cc1
InChIInChI=1S/C25H27N3O5/c1-26(19-6-8-20(33-3)9-7-19)25(32)28-12-10-16(11-13-28)23(29)18-5-4-17-14-22(24(30)31)27(2)21(17)15-18/h4-9,14-16H,10-13H2,1-3H3,(H,30,31)
InChIKeyPCRAFAWUUGCNLK-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.04
Rot. Bonds5

About 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid

6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid (PubChem CID 146627030) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid
PubChem CID146627030
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid
SMILESCOc1ccc(N(C)C(=O)N2CCC(C(=O)c3ccc4cc(C(=O)O)n(C)c4c3)CC2)cc1
InChIInChI=1S/C25H27N3O5/c1-26(19-6-8-20(33-3)9-7-19)25(32)28-12-10-16(11-13-28)23(29)18-5-4-17-14-22(24(30)31)27(2)21(17)15-18/h4-9,14-16H,10-13H2,1-3H3,(H,30,31)
InChIKeyPCRAFAWUUGCNLK-UHFFFAOYSA-N
XLogP4.04
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid with MolForge

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Related Compounds

methyl 1-methyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]indole-2-carboxylate
CID 146627004
4-[methyl-[4-(1-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627100
ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate
CID 156778743
(3R)-1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120360
phenyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
CID 110394064
(4-hydroxyphenyl)-[1-(6-methoxyquinoline-2-carbonyl)piperidin-4-yl]methanone
CID 78836706
4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid
CID 104698233
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
[1-(4-tert-butylcyclohexanecarbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 41307097
1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 7554262
1-[methyl(phenyl)carbamoyl]piperidine-4-carboxylic acid
CID 28513181
(4-methoxyphenyl)-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone
CID 136524982

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid (CID 146627030) is 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid is COc1ccc(N(C)C(=O)N2CCC(C(=O)c3ccc4cc(C(=O)O)n(C)c4c3)CC2)cc1.
What is the InChIKey of 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid?
The InChIKey is PCRAFAWUUGCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-26(19-6-8-20(33-3)9-7-19)25(32)28-12-10-16(11-13-28)23(29)18-5-4-17-14-22(24(30)31)27(2)21(17)15-18/h4-9,14-16H,10-13H2,1-3H3,(H,30,31).
What are the key properties of 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid?
6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 146627030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).