N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide

C29H28Cl2FN3O2 — CID 5171874

About N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide

N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide (PubChem CID 5171874) has the molecular formula C29H28Cl2FN3O2 and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
• PubChem CID: 5171874
• Molecular Formula: C29H28Cl2FN3O2
• Molecular Weight: 540.47 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H28Cl2FN3O2/c1-2-14-35(29(37)21-8-10-23(32)11-9-21)19-28(36)34(18-20-7-12-25(30)26(31)16-20)15-13-22-17-33-27-6-4-3-5-24(22)27/h3-12,16-17,33H,2,13-15,18-19H2,1H3
• InChIKey: FYMGGTBMTGIESS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide (CID 5171874) is N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide.

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

The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1.

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

The InChIKey is FYMGGTBMTGIESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O2/c1-2-14-35(29(37)21-8-10-23(32)11-9-21)19-28(36)34(18-20-7-12-25(30)26(31)16-20)15-13-22-17-33-27-6-4-3-5-24(22)27/h3-12,16-17,33H,2,13-15,18-19H2,1H3.

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

N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide has a molecular weight of 540.47 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide is sourced from PubChem (CID 5171874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).