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

IUPAC4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid
SMILESCOC(=O)c1ccccc1-c1cc(N(Cc2ncc(C)c(OC)c2C)C(=O)OC(C)(C)C)cc2c1ccn2C(=O)O
InChIInChI=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)
InChIKeySSQHTRKXCCCETE-UHFFFAOYSA-N
MW559.62 g/mol
LogP6.58
Rot. Bonds6

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 Name4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid
PubChem CID138557784
Molecular FormulaC31H33N3O7
Molecular Weight559.62 g/mol
Exact Mass559.23
IUPAC Name4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid
SMILESCOC(=O)c1ccccc1-c1cc(N(Cc2ncc(C)c(OC)c2C)C(=O)OC(C)(C)C)cc2c1ccn2C(=O)O
InChIInChI=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)
InChIKeySSQHTRKXCCCETE-UHFFFAOYSA-N
XLogP6.58
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).