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

IUPAC1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate
SMILESCOCC[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
InChIInChI=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
InChIKeyLHQZLFLQOPYGEF-XJCVEMOTSA-N
MW640.05 g/mol
LogP5.27
Rot. Bonds12

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 Name1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate
PubChem CID138656616
Molecular FormulaC31H30ClN3O10
Molecular Weight640.05 g/mol
Exact Mass639.16
IUPAC Name1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate
SMILESCOCC[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
InChIInChI=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
InChIKeyLHQZLFLQOPYGEF-XJCVEMOTSA-N
XLogP5.27
TPSA175.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).