N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

C42H42N6O5 — CID 23874376

About N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23874376) has the molecular formula C42H42N6O5 and a molecular weight of 710.84 g/mol. Its IUPAC name is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23874376
• Molecular Formula: C42H42N6O5
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.32
• IUPAC Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• SMILES: COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CCn1cc(C(CO)c3ccccc3)nn1)C(=O)N2Cc1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C42H42N6O5/c1-28(11-8-9-20-47-26-38(45-46-47)35(27-49)30-13-4-3-5-14-30)42(52)36-23-33(53-2)18-19-39(36)48(41(42)51)25-29-12-10-15-32(21-29)44-40(50)22-31-24-43-37-17-7-6-16-34(31)37/h3-8,10-19,21,23-24,26,28,35,43,49,52H,9,20,22,25,27H2,1-2H3,(H,44,50)/b11-8+/t28-,35?,42+/m1/s1
• InChIKey: NCCGNLWPXZWOGY-JLQDKEMBSA-N
• XLogP: 6.09
• TPSA: 145.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23874376) is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CCn1cc(C(CO)c3ccccc3)nn1)C(=O)N2Cc1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1.

What is the InChIKey of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is NCCGNLWPXZWOGY-JLQDKEMBSA-N. The full InChI is InChI=1S/C42H42N6O5/c1-28(11-8-9-20-47-26-38(45-46-47)35(27-49)30-13-4-3-5-14-30)42(52)36-23-33(53-2)18-19-39(36)48(41(42)51)25-29-12-10-15-32(21-29)44-40(50)22-31-24-43-37-17-7-6-16-34(31)37/h3-8,10-19,21,23-24,26,28,35,43,49,52H,9,20,22,25,27H2,1-2H3,(H,44,50)/b11-8+/t28-,35?,42+/m1/s1.

What are the key properties of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 710.84 g/mol, XLogP of 6.09, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23874376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).