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

C42H38N8O4 — CID 162653309

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

(E)-2-cyano-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide (PubChem CID 162653309) has the molecular formula C42H38N8O4 and a molecular weight of 718.82 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide
• PubChem CID: 162653309
• Molecular Formula: C42H38N8O4
• Molecular Weight: 718.82 g/mol
• Exact Mass: 718.30
• IUPAC Name: (E)-2-cyano-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(O)cc2)cc1
• InChI: InChI=1S/C42H38N8O4/c1-54-33-17-12-28(13-18-33)26-50-39(19-14-29-23-44-36-8-4-2-6-34(29)36)48-49-41(50)38(21-31-24-45-37-9-5-3-7-35(31)37)47-40(52)25-46-42(53)30(22-43)20-27-10-15-32(51)16-11-27/h2-13,15-18,20,23-24,38,44-45,51H,14,19,21,25-26H2,1H3,(H,46,53)(H,47,52)/b30-20+/t38-/m1/s1
• InChIKey: RPSWVYJBJOFOQX-BNVHBBAMSA-N
• XLogP: 5.91
• TPSA: 173.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.82
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
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-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide (CID 162653309) is (E)-2-cyano-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(O)cc2)cc1.

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

The InChIKey is RPSWVYJBJOFOQX-BNVHBBAMSA-N. The full InChI is InChI=1S/C42H38N8O4/c1-54-33-17-12-28(13-18-33)26-50-39(19-14-29-23-44-36-8-4-2-6-34(29)36)48-49-41(50)38(21-31-24-45-37-9-5-3-7-35(31)37)47-40(52)25-46-42(53)30(22-43)20-27-10-15-32(51)16-11-27/h2-13,15-18,20,23-24,38,44-45,51H,14,19,21,25-26H2,1H3,(H,46,53)(H,47,52)/b30-20+/t38-/m1/s1.

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

(E)-2-cyano-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide has a molecular weight of 718.82 g/mol, XLogP of 5.91, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(4-hydroxyphenyl)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 162653309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).