2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide

C27H20ClN3O2 — CID 15541793

IUPAC2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide
SMILESCc1ccc2cc(NC(=O)C(=O)c3cn(Cc4ccc(Cl)cc4)c4ccccc34)ccc2n1
InChIInChI=1S/C27H20ClN3O2/c1-17-6-9-19-14-21(12-13-24(19)29-17)30-27(33)26(32)23-16-31(25-5-3-2-4-22(23)25)15-18-7-10-20(28)11-8-18/h2-14,16H,15H2,1H3,(H,30,33)
InChIKeyPUUYOBLKPDNCBV-UHFFFAOYSA-N
MW453.93 g/mol
LogP6.02
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide (PubChem CID 15541793) has the molecular formula C27H20ClN3O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide
PubChem CID15541793
Molecular FormulaC27H20ClN3O2
Molecular Weight453.93 g/mol
Exact Mass453.12
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide
SMILESCc1ccc2cc(NC(=O)C(=O)c3cn(Cc4ccc(Cl)cc4)c4ccccc34)ccc2n1
InChIInChI=1S/C27H20ClN3O2/c1-17-6-9-19-14-21(12-13-24(19)29-17)30-27(33)26(32)23-16-31(25-5-3-2-4-22(23)25)15-18-7-10-20(28)11-8-18/h2-14,16H,15H2,1H3,(H,30,33)
InChIKeyPUUYOBLKPDNCBV-UHFFFAOYSA-N
XLogP6.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide (CID 15541793) is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide is Cc1ccc2cc(NC(=O)C(=O)c3cn(Cc4ccc(Cl)cc4)c4ccccc34)ccc2n1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide?
The InChIKey is PUUYOBLKPDNCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2/c1-17-6-9-19-14-21(12-13-24(19)29-17)30-27(33)26(32)23-16-31(25-5-3-2-4-22(23)25)15-18-7-10-20(28)11-8-18/h2-14,16H,15H2,1H3,(H,30,33).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide?
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide has a molecular weight of 453.93 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide is sourced from PubChem (CID 15541793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).