(3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

C29H25FN4O3S — CID 178087310

About (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

(3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (PubChem CID 178087310) has the molecular formula C29H25FN4O3S and a molecular weight of 528.61 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
• PubChem CID: 178087310
• Molecular Formula: C29H25FN4O3S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.16
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1cccs1
• InChI: InChI=1S/C29H25FN4O3S/c1-15-24(31-17(3)26(15)34-29(37)25-5-4-12-38-25)14-22-21-13-19(8-11-23(21)33-28(22)36)27(35)32-16(2)18-6-9-20(30)10-7-18/h4-14,16,31H,1-3H3,(H,32,35)(H,33,36)(H,34,37)/b22-14-/t16-/m1/s1
• InChIKey: AAJUGVUHEUDQFW-LRSOKBAUSA-N
• XLogP: 6.07
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	6.07
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 (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (CID 178087310) is (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1cccs1.

What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The InChIKey is AAJUGVUHEUDQFW-LRSOKBAUSA-N. The full InChI is InChI=1S/C29H25FN4O3S/c1-15-24(31-17(3)26(15)34-29(37)25-5-4-12-38-25)14-22-21-13-19(8-11-23(21)33-28(22)36)27(35)32-16(2)18-6-9-20(30)10-7-18/h4-14,16,31H,1-3H3,(H,32,35)(H,33,36)(H,34,37)/b22-14-/t16-/m1/s1.

What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

(3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 6.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 178087310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).