(E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

C39H38N6O3 — CID 162674738

About (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 162674738) has the molecular formula C39H38N6O3 and a molecular weight of 638.77 g/mol. Its IUPAC name is (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• PubChem CID: 162674738
• Molecular Formula: C39H38N6O3
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.30
• IUPAC Name: (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C=C/c2ccccc2)cc1
• InChI: InChI=1S/C39H38N6O3/c1-48-32-20-16-30(17-21-32)27-45-36(22-18-28-10-4-2-5-11-28)43-44-39(45)35(24-31-25-40-34-15-9-8-14-33(31)34)42-38(47)26-41-37(46)23-19-29-12-6-3-7-13-29/h2-17,19-21,23,25,35,40H,18,22,24,26-27H2,1H3,(H,41,46)(H,42,47)/b23-19+/t35-/m1/s1
• InChIKey: DNVWCJRUCZLQBE-VADYDYPKSA-N
• XLogP: 5.83
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 162674738) is (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C=C/c2ccccc2)cc1.

What is the InChIKey of (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The InChIKey is DNVWCJRUCZLQBE-VADYDYPKSA-N. The full InChI is InChI=1S/C39H38N6O3/c1-48-32-20-16-30(17-21-32)27-45-36(22-18-28-10-4-2-5-11-28)43-44-39(45)35(24-31-25-40-34-15-9-8-14-33(31)34)42-38(47)26-41-37(46)23-19-29-12-6-3-7-13-29/h2-17,19-21,23,25,35,40H,18,22,24,26-27H2,1H3,(H,41,46)(H,42,47)/b23-19+/t35-/m1/s1.

What are the key properties of (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

(E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 638.77 g/mol, XLogP of 5.83, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 162674738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).