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

C31H31ClF3N3O2 — CID 4191978

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

3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 4191978) has the molecular formula C31H31ClF3N3O2 and a molecular weight of 570.06 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 4191978
• Molecular Formula: C31H31ClF3N3O2
• Molecular Weight: 570.06 g/mol
• Exact Mass: 569.21
• IUPAC Name: 3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C31H31ClF3N3O2/c1-21(2)18-38(30(40)23-6-5-7-26(32)16-23)20-29(39)37(19-22-10-12-25(13-11-22)31(33,34)35)15-14-24-17-36-28-9-4-3-8-27(24)28/h3-13,16-17,21,36H,14-15,18-20H2,1-2H3
• InChIKey: BYTTZZDQNQWOSL-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.06
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 4191978) is 3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for 3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc(Cl)c1.

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

The InChIKey is BYTTZZDQNQWOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N3O2/c1-21(2)18-38(30(40)23-6-5-7-26(32)16-23)20-29(39)37(19-22-10-12-25(13-11-22)31(33,34)35)15-14-24-17-36-28-9-4-3-8-27(24)28/h3-13,16-17,21,36H,14-15,18-20H2,1-2H3.

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

3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 570.06 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4191978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).