N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide

C32H35F2N5O3 — CID 123526788

About N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide

N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (PubChem CID 123526788) has the molecular formula C32H35F2N5O3 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
• PubChem CID: 123526788
• Molecular Formula: C32H35F2N5O3
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.27
• IUPAC Name: N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
• SMILES: CCC(NC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(C(=O)NCCN3CCCC3)c1C)C(=O)N2)c1ccc(F)c(F)c1
• InChI: InChI=1S/C32H35F2N5O3/c1-4-26(20-7-9-24(33)25(34)16-20)37-30(40)21-8-10-27-22(15-21)23(31(41)38-27)17-28-18(2)29(19(3)36-28)32(42)35-11-14-39-12-5-6-13-39/h7-10,15-17,26,36H,4-6,11-14H2,1-3H3,(H,35,42)(H,37,40)(H,38,41)
• InChIKey: LTNFWAIVXZQFGS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 106.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (CID 123526788) is N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide.

What is the SMILES notation for N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

The canonical SMILES for N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide is CCC(NC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(C(=O)NCCN3CCCC3)c1C)C(=O)N2)c1ccc(F)c(F)c1.

What is the InChIKey of N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

The InChIKey is LTNFWAIVXZQFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O3/c1-4-26(20-7-9-24(33)25(34)16-20)37-30(40)21-8-10-27-22(15-21)23(31(41)38-27)17-28-18(2)29(19(3)36-28)32(42)35-11-14-39-12-5-6-13-39/h7-10,15-17,26,36H,4-6,11-14H2,1-3H3,(H,35,42)(H,37,40)(H,38,41).

What are the key properties of N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 575.66 g/mol, XLogP of 5.11, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 123526788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).