3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide

C29H29BrFN3O2 — CID 3428130

About 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide

3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 3428130) has the molecular formula C29H29BrFN3O2 and a molecular weight of 550.47 g/mol. Its IUPAC name is 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 3428130
• Molecular Formula: C29H29BrFN3O2
• Molecular Weight: 550.47 g/mol
• Exact Mass: 549.14
• IUPAC Name: 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C29H29BrFN3O2/c1-2-15-34(29(36)22-6-5-7-24(30)17-22)20-28(35)33(19-21-10-12-25(31)13-11-21)16-14-23-18-32-27-9-4-3-8-26(23)27/h3-13,17-18,32H,2,14-16,19-20H2,1H3
• InChIKey: MHUXTUPPDXNIIM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 3428130) is 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide.

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

The canonical SMILES for 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1cccc(Br)c1.

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

The InChIKey is MHUXTUPPDXNIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrFN3O2/c1-2-15-34(29(36)22-6-5-7-24(30)17-22)20-28(35)33(19-21-10-12-25(31)13-11-21)16-14-23-18-32-27-9-4-3-8-26(23)27/h3-13,17-18,32H,2,14-16,19-20H2,1H3.

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

3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 550.47 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 3428130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).