N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide

C29H30F3N3O3 — CID 42772587

About N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide

N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide (PubChem CID 42772587) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
• PubChem CID: 42772587
• Molecular Formula: C29H30F3N3O3
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.22
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
• SMILES: CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccco1
• InChI: InChI=1S/C29H30F3N3O3/c1-20(2)17-35(28(37)26-8-5-15-38-26)19-27(36)34(18-21-9-11-23(12-10-21)29(30,31)32)14-13-22-16-33-25-7-4-3-6-24(22)25/h3-12,15-16,20,33H,13-14,17-19H2,1-2H3
• InChIKey: BYLIPVVCYVLKBQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 69.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide?

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide (CID 42772587) is N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide.

What is the SMILES notation for N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide?

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide is CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccco1.

What is the InChIKey of N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide?

The InChIKey is BYLIPVVCYVLKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-20(2)17-35(28(37)26-8-5-15-38-26)19-27(36)34(18-21-9-11-23(12-10-21)29(30,31)32)14-13-22-16-33-25-7-4-3-6-24(22)25/h3-12,15-16,20,33H,13-14,17-19H2,1-2H3.

What are the key properties of N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide?

N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide is sourced from PubChem (CID 42772587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).