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

C29H30F3N3O2S — CID 4049523

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

N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 4049523) has the molecular formula C29H30F3N3O2S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 4049523
• Molecular Formula: C29H30F3N3O2S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccs1
• InChI: InChI=1S/C29H30F3N3O2S/c1-2-3-15-35(28(37)26-9-6-17-38-26)20-27(36)34(19-21-10-12-23(13-11-21)29(30,31)32)16-14-22-18-33-25-8-5-4-7-24(22)25/h4-13,17-18,33H,2-3,14-16,19-20H2,1H3
• InChIKey: VWIKKQCFLKYHQC-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 4049523) is N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccs1.

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

The InChIKey is VWIKKQCFLKYHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O2S/c1-2-3-15-35(28(37)26-9-6-17-38-26)20-27(36)34(19-21-10-12-23(13-11-21)29(30,31)32)16-14-22-18-33-25-8-5-4-7-24(22)25/h4-13,17-18,33H,2-3,14-16,19-20H2,1H3.

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

N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 4049523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).