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

C31H34FN3O3 — CID 4175232

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

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide (PubChem CID 4175232) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide
• PubChem CID: 4175232
• Molecular Formula: C31H34FN3O3
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.26
• IUPAC Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C31H34FN3O3/c1-3-18-35(31(37)27-10-5-7-11-28(27)32)22-30(36)34(21-23-13-15-25(16-14-23)38-4-2)19-17-24-20-33-29-12-8-6-9-26(24)29/h5-16,20,33H,3-4,17-19,21-22H2,1-2H3
• InChIKey: CZGVTZFAHHDRIE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide (CID 4175232) is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide.

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

The canonical SMILES for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)c1ccccc1F.

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

The InChIKey is CZGVTZFAHHDRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-3-18-35(31(37)27-10-5-7-11-28(27)32)22-30(36)34(21-23-13-15-25(16-14-23)38-4-2)19-17-24-20-33-29-12-8-6-9-26(24)29/h5-16,20,33H,3-4,17-19,21-22H2,1-2H3.

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

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide has a molecular weight of 515.63 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide is sourced from PubChem (CID 4175232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).