3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide

C31H41N3O4 — CID 24717878

About 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide

3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide (PubChem CID 24717878) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
• PubChem CID: 24717878
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
• SMILES: COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C31H41N3O4/c1-37-20-19-34(30(35)16-13-24-7-3-4-8-24)23-31(36)33(22-25-11-14-27(38-2)15-12-25)18-17-26-21-32-29-10-6-5-9-28(26)29/h5-6,9-12,14-15,21,24,32H,3-4,7-8,13,16-20,22-23H2,1-2H3
• InChIKey: JBIBIYMRMFHBMM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?

The IUPAC name of 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide (CID 24717878) is 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?

The canonical SMILES for 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)CCC1CCCC1.

What is the InChIKey of 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?

The InChIKey is JBIBIYMRMFHBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-37-20-19-34(30(35)16-13-24-7-3-4-8-24)23-31(36)33(22-25-11-14-27(38-2)15-12-25)18-17-26-21-32-29-10-6-5-9-28(26)29/h5-6,9-12,14-15,21,24,32H,3-4,7-8,13,16-20,22-23H2,1-2H3.

What are the key properties of 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?

3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 519.69 g/mol, XLogP of 5.19, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 24717878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).