2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

C28H27ClN4O3 — CID 57405859

About 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (PubChem CID 57405859) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
• PubChem CID: 57405859
• Molecular Formula: C28H27ClN4O3
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
• SMILES: COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(N4CCCC4)cc23)ccn1
• InChI: InChI=1S/C28H27ClN4O3/c1-18-26(27(34)28(35)31-21-11-12-30-25(15-21)36-2)23-16-22(32-13-3-4-14-32)9-10-24(23)33(18)17-19-5-7-20(29)8-6-19/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,30,31,35)
• InChIKey: NLNKMWQDUPICEE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (CID 57405859) is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(N4CCCC4)cc23)ccn1.

What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The InChIKey is NLNKMWQDUPICEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-18-26(27(34)28(35)31-21-11-12-30-25(15-21)36-2)23-16-22(32-13-3-4-14-32)9-10-24(23)33(18)17-19-5-7-20(29)8-6-19/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,30,31,35).

What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide has a molecular weight of 503.00 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 57405859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).