N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide

C39H36FN3O3 — CID 42777758

About N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide (PubChem CID 42777758) has the molecular formula C39H36FN3O3 and a molecular weight of 613.73 g/mol. Its IUPAC name is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide
• PubChem CID: 42777758
• Molecular Formula: C39H36FN3O3
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.27
• IUPAC Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide
• SMILES: CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccc(F)cc2)C(=O)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C39H36FN3O3/c1-2-46-33-20-16-29(17-21-33)25-42(23-22-31-24-41-37-13-6-5-11-35(31)37)38(44)27-43(26-28-14-18-32(40)19-15-28)39(45)36-12-7-9-30-8-3-4-10-34(30)36/h3-21,24,41H,2,22-23,25-27H2,1H3
• InChIKey: XRQZKFOLJWULAI-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	7.77
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]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide?

The IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide (CID 42777758) is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide.

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

The canonical SMILES for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide is CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccc(F)cc2)C(=O)c2cccc3ccccc23)cc1.

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

The InChIKey is XRQZKFOLJWULAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN3O3/c1-2-46-33-20-16-29(17-21-33)25-42(23-22-31-24-41-37-13-6-5-11-35(31)37)38(44)27-43(26-28-14-18-32(40)19-15-28)39(45)36-12-7-9-30-8-3-4-10-34(30)36/h3-21,24,41H,2,22-23,25-27H2,1H3.

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

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide has a molecular weight of 613.73 g/mol, XLogP of 7.77, 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]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 42777758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).