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

C31H33F2N5O3 — CID 123975514

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

N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (PubChem CID 123975514) has the molecular formula C31H33F2N5O3 and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
• PubChem CID: 123975514
• Molecular Formula: C31H33F2N5O3
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.26
• IUPAC Name: N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-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)N3CCN(C)CC3)c1C)C(=O)N2)c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H33F2N5O3/c1-5-25(19-6-8-23(32)24(33)15-19)35-29(39)20-7-9-26-21(14-20)22(30(40)36-26)16-27-17(2)28(18(3)34-27)31(41)38-12-10-37(4)11-13-38/h6-9,14-16,25,34H,5,10-13H2,1-4H3,(H,35,39)(H,36,40)
• InChIKey: OYGZVJNQYOQOFG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
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-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (CID 123975514) is N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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)N3CCN(C)CC3)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-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

The InChIKey is OYGZVJNQYOQOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3/c1-5-25(19-6-8-23(32)24(33)15-19)35-29(39)20-7-9-26-21(14-20)22(30(40)36-26)16-27-17(2)28(18(3)34-27)31(41)38-12-10-37(4)11-13-38/h6-9,14-16,25,34H,5,10-13H2,1-4H3,(H,35,39)(H,36,40).

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

N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 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-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 123975514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).