4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid

C31H33N3O7 — CID 138557784

About 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid

4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid (PubChem CID 138557784) has the molecular formula C31H33N3O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid
• PubChem CID: 138557784
• Molecular Formula: C31H33N3O7
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.23
• IUPAC Name: 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid
• SMILES: COC(=O)c1ccccc1-c1cc(N(Cc2ncc(C)c(OC)c2C)C(=O)OC(C)(C)C)cc2c1ccn2C(=O)O
• InChI: InChI=1S/C31H33N3O7/c1-18-16-32-25(19(2)27(18)39-6)17-34(30(38)41-31(3,4)5)20-14-24(21-10-8-9-11-23(21)28(35)40-7)22-12-13-33(29(36)37)26(22)15-20/h8-16H,17H2,1-7H3,(H,36,37)
• InChIKey: SSQHTRKXCCCETE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 120.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid?

The IUPAC name of 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid (CID 138557784) is 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid.

What is the SMILES notation for 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid?

The canonical SMILES for 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid is COC(=O)c1ccccc1-c1cc(N(Cc2ncc(C)c(OC)c2C)C(=O)OC(C)(C)C)cc2c1ccn2C(=O)O.

What is the InChIKey of 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid?

The InChIKey is SSQHTRKXCCCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O7/c1-18-16-32-25(19(2)27(18)39-6)17-34(30(38)41-31(3,4)5)20-14-24(21-10-8-9-11-23(21)28(35)40-7)22-12-13-33(29(36)37)26(22)15-20/h8-16H,17H2,1-7H3,(H,36,37).

What are the key properties of 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid?

4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid has a molecular weight of 559.62 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid is sourced from PubChem (CID 138557784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).