N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide

C33H33F6N3O3 — CID 3308430

About N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3308430) has the molecular formula C33H33F6N3O3 and a molecular weight of 633.63 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 3308430
• Molecular Formula: C33H33F6N3O3
• Molecular Weight: 633.63 g/mol
• Exact Mass: 633.24
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide
• SMILES: COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C33H33F6N3O3/c1-21(2)18-42(31(44)24-14-25(32(34,35)36)16-26(15-24)33(37,38)39)20-30(43)41(19-22-8-10-27(45-3)11-9-22)13-12-23-17-40-29-7-5-4-6-28(23)29/h4-11,14-17,21,40H,12-13,18-20H2,1-3H3
• InChIKey: KPSTZJBDEKEKOK-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.63
LogP ≤ 5	7.58
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-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide (CID 3308430) is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is KPSTZJBDEKEKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F6N3O3/c1-21(2)18-42(31(44)24-14-25(32(34,35)36)16-26(15-24)33(37,38)39)20-30(43)41(19-22-8-10-27(45-3)11-9-22)13-12-23-17-40-29-7-5-4-6-28(23)29/h4-11,14-17,21,40H,12-13,18-20H2,1-3H3.

What are the key properties of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide?

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 633.63 g/mol, XLogP of 7.58, 11 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-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3308430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).