5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid

C32H34ClN3O7 — CID 134323385

IUPAC5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(CCOC(C)(C)C)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1OC
InChIInChI=1S/C32H34ClN3O7/c1-6-27(37)21-9-7-19(33)15-22(21)23-16-29(38)36(17-28(23)42-5)26(11-12-43-32(2,3)4)30(39)34-20-8-10-24-18(13-20)14-25(35-24)31(40)41/h7-10,13-17,26,35H,6,11-12H2,1-5H3,(H,34,39)(H,40,41)
InChIKeyPKCKCTNUZYXBNI-UHFFFAOYSA-N
MW608.09 g/mol
LogP6.33
Rot. Bonds11

About 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid

5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 134323385) has the molecular formula C32H34ClN3O7 and a molecular weight of 608.09 g/mol. Its IUPAC name is 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid
PubChem CID134323385
Molecular FormulaC32H34ClN3O7
Molecular Weight608.09 g/mol
Exact Mass607.21
IUPAC Name5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(CCOC(C)(C)C)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1OC
InChIInChI=1S/C32H34ClN3O7/c1-6-27(37)21-9-7-19(33)15-22(21)23-16-29(38)36(17-28(23)42-5)26(11-12-43-32(2,3)4)30(39)34-20-8-10-24-18(13-20)14-25(35-24)31(40)41/h7-10,13-17,26,35H,6,11-12H2,1-5H3,(H,34,39)(H,40,41)
InChIKeyPKCKCTNUZYXBNI-UHFFFAOYSA-N
XLogP6.33
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.09
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid (CID 134323385) is 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid is CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(CCOC(C)(C)C)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1OC.
What is the InChIKey of 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is PKCKCTNUZYXBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O7/c1-6-27(37)21-9-7-19(33)15-22(21)23-16-29(38)36(17-28(23)42-5)26(11-12-43-32(2,3)4)30(39)34-20-8-10-24-18(13-20)14-25(35-24)31(40)41/h7-10,13-17,26,35H,6,11-12H2,1-5H3,(H,34,39)(H,40,41).
What are the key properties of 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid?
5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 608.09 g/mol, XLogP of 6.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 134323385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).