5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide

C35H32FN3O3 — CID 144928435

About 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide (PubChem CID 144928435) has the molecular formula C35H32FN3O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
• PubChem CID: 144928435
• Molecular Formula: C35H32FN3O3
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.24
• IUPAC Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
• SMILES: C=C/C=C(\C=C)c1cc2c([nH]1)c(-c1cccc(C(=O)NC(C)(C)C)c1)cc1c(C(=O)NC)c(-c3ccc(F)cc3)oc12
• InChI: InChI=1S/C35H32FN3O3/c1-7-10-20(8-2)28-19-27-30(38-28)25(22-11-9-12-23(17-22)33(40)39-35(3,4)5)18-26-29(34(41)37-6)31(42-32(26)27)21-13-15-24(36)16-14-21/h7-19,38H,1-2H2,3-6H3,(H,37,41)(H,39,40)/b20-10+
• InChIKey: KPTZHXYZYKIUNM-KEBDBYFISA-N
• XLogP: 8.03
• TPSA: 87.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?

The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide (CID 144928435) is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide.

What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?

The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide is C=C/C=C(\C=C)c1cc2c([nH]1)c(-c1cccc(C(=O)NC(C)(C)C)c1)cc1c(C(=O)NC)c(-c3ccc(F)cc3)oc12.

What is the InChIKey of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?

The InChIKey is KPTZHXYZYKIUNM-KEBDBYFISA-N. The full InChI is InChI=1S/C35H32FN3O3/c1-7-10-20(8-2)28-19-27-30(38-28)25(22-11-9-12-23(17-22)33(40)39-35(3,4)5)18-26-29(34(41)37-6)31(42-32(26)27)21-13-15-24(36)16-14-21/h7-19,38H,1-2H2,3-6H3,(H,37,41)(H,39,40)/b20-10+.

What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 8.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide is sourced from PubChem (CID 144928435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).