N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide

C41H42N6O7 — CID 23759827

About N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide

N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide (PubChem CID 23759827) has the molecular formula C41H42N6O7 and a molecular weight of 730.82 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide
• PubChem CID: 23759827
• Molecular Formula: C41H42N6O7
• Molecular Weight: 730.82 g/mol
• Exact Mass: 730.31
• IUPAC Name: N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CCn4cc(CCO)nn4)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)c2)cc1
• InChI: InChI=1S/C41H42N6O7/c1-27(7-4-5-21-46-26-33(20-22-48)44-45-46)41(52)36-24-32(43-39(50)30-12-17-35(54-3)18-13-30)14-19-37(36)47(40(41)51)25-28-8-6-9-31(23-28)42-38(49)29-10-15-34(53-2)16-11-29/h4,6-19,23-24,26-27,48,52H,5,20-22,25H2,1-3H3,(H,42,49)(H,43,50)/b7-4+/t27-,41+/m1/s1
• InChIKey: NWSWNGKWEIZQIW-XPOBQRRZSA-N
• XLogP: 5.35
• TPSA: 168.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.82
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide (CID 23759827) is N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CCn4cc(CCO)nn4)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)c2)cc1.

What is the InChIKey of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide?

The InChIKey is NWSWNGKWEIZQIW-XPOBQRRZSA-N. The full InChI is InChI=1S/C41H42N6O7/c1-27(7-4-5-21-46-26-33(20-22-48)44-45-46)41(52)36-24-32(43-39(50)30-12-17-35(54-3)18-13-30)14-19-37(36)47(40(41)51)25-28-8-6-9-31(23-28)42-38(49)29-10-15-34(53-2)16-11-29/h4,6-19,23-24,26-27,48,52H,5,20-22,25H2,1-3H3,(H,42,49)(H,43,50)/b7-4+/t27-,41+/m1/s1.

What are the key properties of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide?

N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide has a molecular weight of 730.82 g/mol, XLogP of 5.35, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23759827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).