(E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide

C41H39N7O4 — CID 162657606

About (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide (PubChem CID 162657606) has the molecular formula C41H39N7O4 and a molecular weight of 693.81 g/mol. Its IUPAC name is (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 162657606
• Molecular Formula: C41H39N7O4
• Molecular Weight: 693.81 g/mol
• Exact Mass: 693.31
• IUPAC Name: (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H39N7O4/c1-51-33-17-12-29(13-18-33)22-31(24-42)41(50)44-26-39(49)45-37(23-32-25-43-36-11-7-6-10-35(32)36)40-47-46-38(21-16-28-8-4-3-5-9-28)48(40)27-30-14-19-34(52-2)20-15-30/h3-15,17-20,22,25,37,43H,16,21,23,26-27H2,1-2H3,(H,44,50)(H,45,49)/b31-22+/t37-/m1/s1
• InChIKey: MOPOOMYCKALLJW-LGGZIKKESA-N
• XLogP: 5.73
• TPSA: 146.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.81
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide (CID 162657606) is (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is MOPOOMYCKALLJW-LGGZIKKESA-N. The full InChI is InChI=1S/C41H39N7O4/c1-51-33-17-12-29(13-18-33)22-31(24-42)41(50)44-26-39(49)45-37(23-32-25-43-36-11-7-6-10-35(32)36)40-47-46-38(21-16-28-8-4-3-5-9-28)48(40)27-30-14-19-34(52-2)20-15-30/h3-15,17-20,22,25,37,43H,16,21,23,26-27H2,1-2H3,(H,44,50)(H,45,49)/b31-22+/t37-/m1/s1.

What are the key properties of (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide?

(E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 693.81 g/mol, XLogP of 5.73, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-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-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 162657606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).