1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate

C31H30ClN3O10 — CID 138656616

About 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate

1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate (PubChem CID 138656616) has the molecular formula C31H30ClN3O10 and a molecular weight of 640.05 g/mol. Its IUPAC name is 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate
• PubChem CID: 138656616
• Molecular Formula: C31H30ClN3O10
• Molecular Weight: 640.05 g/mol
• Exact Mass: 639.16
• IUPAC Name: 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate
• SMILES: COCC[C@H](C(=O)Nc1ccc2[nH]c(C(=O)OC(C)OC(=O)O)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
• InChI: InChI=1S/C31H30ClN3O10/c1-16(36)21-7-5-19(32)13-22(21)23-14-28(37)35(15-27(23)43-4)26(9-10-42-3)29(38)33-20-6-8-24-18(11-20)12-25(34-24)30(39)44-17(2)45-31(40)41/h5-8,11-15,17,26,34H,9-10H2,1-4H3,(H,33,38)(H,40,41)/t17?,26-/m1/s1
• InChIKey: LHQZLFLQOPYGEF-XJCVEMOTSA-N
• XLogP: 5.27
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.05
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate?

The IUPAC name of 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate (CID 138656616) is 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate.

What is the SMILES notation for 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate?

The canonical SMILES for 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate is COCC[C@H](C(=O)Nc1ccc2[nH]c(C(=O)OC(C)OC(=O)O)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.

What is the InChIKey of 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate?

The InChIKey is LHQZLFLQOPYGEF-XJCVEMOTSA-N. The full InChI is InChI=1S/C31H30ClN3O10/c1-16(36)21-7-5-19(32)13-22(21)23-14-28(37)35(15-27(23)43-4)26(9-10-42-3)29(38)33-20-6-8-24-18(11-20)12-25(34-24)30(39)44-17(2)45-31(40)41/h5-8,11-15,17,26,34H,9-10H2,1-4H3,(H,33,38)(H,40,41)/t17?,26-/m1/s1.

What are the key properties of 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate?

1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate has a molecular weight of 640.05 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 138656616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).