5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid

C29H27ClN2O7 — CID 157170984

About 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid

5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid (PubChem CID 157170984) has the molecular formula C29H27ClN2O7 and a molecular weight of 551.00 g/mol. Its IUPAC name is 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid
• PubChem CID: 157170984
• Molecular Formula: C29H27ClN2O7
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.15
• IUPAC Name: 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid
• SMILES: COCC[C@@H](C(=O)Cc1ccc2[nH]c(C(=O)O)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
• InChI: InChI=1S/C29H27ClN2O7/c1-16(33)20-6-5-19(30)13-21(20)22-14-28(35)32(15-27(22)39-3)25(8-9-38-2)26(34)11-17-4-7-23-18(10-17)12-24(31-23)29(36)37/h4-7,10,12-15,25,31H,8-9,11H2,1-3H3,(H,36,37)/t25-/m0/s1
• InChIKey: JGNWVAZJIMUYRQ-VWLOTQADSA-N
• XLogP: 4.95
• TPSA: 127.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid (CID 157170984) is 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid is COCC[C@@H](C(=O)Cc1ccc2[nH]c(C(=O)O)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.

What is the InChIKey of 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid?

The InChIKey is JGNWVAZJIMUYRQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27ClN2O7/c1-16(33)20-6-5-19(30)13-21(20)22-14-28(35)32(15-27(22)39-3)25(8-9-38-2)26(34)11-17-4-7-23-18(10-17)12-24(31-23)29(36)37/h4-7,10,12-15,25,31H,8-9,11H2,1-3H3,(H,36,37)/t25-/m0/s1.

What are the key properties of 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid?

5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid has a molecular weight of 551.00 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 157170984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).