1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide

C33H32FN3O3 — CID 83272495

About 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide

1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide (PubChem CID 83272495) has the molecular formula C33H32FN3O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide
• PubChem CID: 83272495
• Molecular Formula: C33H32FN3O3
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.24
• IUPAC Name: 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide
• SMILES: CC(C)(C)c1ccc(Cn2c(C(=O)NCc3ccco3)cc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1
• InChI: InChI=1S/C33H32FN3O3/c1-33(2,3)25-10-6-23(7-11-25)21-37-29-15-14-27(36-31(38)17-22-8-12-26(34)13-9-22)18-24(29)19-30(37)32(39)35-20-28-5-4-16-40-28/h4-16,18-19H,17,20-21H2,1-3H3,(H,35,39)(H,36,38)
• InChIKey: IPVKPVAUAREBAX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 76.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide?

The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide (CID 83272495) is 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide.

What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide?

The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide is CC(C)(C)c1ccc(Cn2c(C(=O)NCc3ccco3)cc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1.

What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide?

The InChIKey is IPVKPVAUAREBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O3/c1-33(2,3)25-10-6-23(7-11-25)21-37-29-15-14-27(36-31(38)17-22-8-12-26(34)13-9-22)18-24(29)19-30(37)32(39)35-20-28-5-4-16-40-28/h4-16,18-19H,17,20-21H2,1-3H3,(H,35,39)(H,36,38).

What are the key properties of 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide?

1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 83272495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).