4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide

C33H36FN3O2 — CID 4075256

About 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide

4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (PubChem CID 4075256) has the molecular formula C33H36FN3O2 and a molecular weight of 525.67 g/mol. Its IUPAC name is 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4075256
• Molecular Formula: C33H36FN3O2
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.28
• IUPAC Name: 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
• SMILES: CCCCc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C2CC2)cc1
• InChI: InChI=1S/C33H36FN3O2/c1-2-3-6-24-9-13-26(14-10-24)33(39)37(29-17-18-29)23-32(38)36(22-25-11-15-28(34)16-12-25)20-19-27-21-35-31-8-5-4-7-30(27)31/h4-5,7-16,21,29,35H,2-3,6,17-20,22-23H2,1H3
• InChIKey: PXZJPJDAKWEACE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (CID 4075256) is 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is CCCCc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C2CC2)cc1.

What is the InChIKey of 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?

The InChIKey is PXZJPJDAKWEACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O2/c1-2-3-6-24-9-13-26(14-10-24)33(39)37(29-17-18-29)23-32(38)36(22-25-11-15-28(34)16-12-25)20-19-27-21-35-31-8-5-4-7-30(27)31/h4-5,7-16,21,29,35H,2-3,6,17-20,22-23H2,1H3.

What are the key properties of 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?

4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 525.67 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4075256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).