N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide

C31H27F6N3O2 — CID 42772097

About N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 42772097) has the molecular formula C31H27F6N3O2 and a molecular weight of 587.56 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 42772097
• Molecular Formula: C31H27F6N3O2
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.20
• IUPAC Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
• SMILES: O=C(CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccccc1
• InChI: InChI=1S/C31H27F6N3O2/c32-30(33,34)23-14-22(15-24(16-23)31(35,36)37)29(42)40(25-10-11-25)19-28(41)39(18-20-6-2-1-3-7-20)13-12-21-17-38-27-9-5-4-8-26(21)27/h1-9,14-17,25,38H,10-13,18-19H2
• InChIKey: HWFSJBQVMWIJMG-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide (CID 42772097) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide is O=C(CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccccc1.

What is the InChIKey of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is HWFSJBQVMWIJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O2/c32-30(33,34)23-14-22(15-24(16-23)31(35,36)37)29(42)40(25-10-11-25)19-28(41)39(18-20-6-2-1-3-7-20)13-12-21-17-38-27-9-5-4-8-26(21)27/h1-9,14-17,25,38H,10-13,18-19H2.

What are the key properties of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide?

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 587.56 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 42772097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).