N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide

C34H39N3O3 — CID 4048616

About N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 4048616) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 4048616
• Molecular Formula: C34H39N3O3
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.30
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
• SMILES: COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)C2CC2c2ccccc2)cc1
• InChI: InChI=1S/C34H39N3O3/c1-24(2)21-37(34(39)31-19-30(31)26-9-5-4-6-10-26)23-33(38)36(22-25-13-15-28(40-3)16-14-25)18-17-27-20-35-32-12-8-7-11-29(27)32/h4-16,20,24,30-31,35H,17-19,21-23H2,1-3H3
• InChIKey: XPRMKJFUHWHQHX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide (CID 4048616) is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide.

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

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)C2CC2c2ccccc2)cc1.

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

The InChIKey is XPRMKJFUHWHQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-24(2)21-37(34(39)31-19-30(31)26-9-5-4-6-10-26)23-33(38)36(22-25-13-15-28(40-3)16-14-25)18-17-27-20-35-32-12-8-7-11-29(27)32/h4-16,20,24,30-31,35H,17-19,21-23H2,1-3H3.

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

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 4048616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).