N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide

C28H28F2N2O — CID 86603067

About N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide (PubChem CID 86603067) has the molecular formula C28H28F2N2O and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide
• PubChem CID: 86603067
• Molecular Formula: C28H28F2N2O
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.22
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide
• SMILES: CC(C)(C)c1ccc(CN(CCc2ccc(F)c(F)c2)C(=O)c2cccc3cc[nH]c23)cc1
• InChI: InChI=1S/C28H28F2N2O/c1-28(2,3)22-10-7-20(8-11-22)18-32(16-14-19-9-12-24(29)25(30)17-19)27(33)23-6-4-5-21-13-15-31-26(21)23/h4-13,15,17,31H,14,16,18H2,1-3H3
• InChIKey: LTYFWJRBBBOQST-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide (CID 86603067) is N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide is CC(C)(C)c1ccc(CN(CCc2ccc(F)c(F)c2)C(=O)c2cccc3cc[nH]c23)cc1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide?

The InChIKey is LTYFWJRBBBOQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O/c1-28(2,3)22-10-7-20(8-11-22)18-32(16-14-19-9-12-24(29)25(30)17-19)27(33)23-6-4-5-21-13-15-31-26(21)23/h4-13,15,17,31H,14,16,18H2,1-3H3.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide?

N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 86603067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).