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

C41H39BrN6O4 — CID 23958056

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

N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23958056) has the molecular formula C41H39BrN6O4 and a molecular weight of 759.71 g/mol. Its IUPAC name is N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23958056
• Molecular Formula: C41H39BrN6O4
• Molecular Weight: 759.71 g/mol
• Exact Mass: 758.22
• IUPAC Name: N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• SMILES: C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(Br)cc21
• InChI: InChI=1S/C41H39BrN6O4/c1-27(9-7-8-20-47-25-37(45-46-47)34(26-49)29-10-3-2-4-11-29)41(52)35-22-31(42)16-19-38(35)48(40(41)51)24-28-14-17-32(18-15-28)44-39(50)21-30-23-43-36-13-6-5-12-33(30)36/h2-7,9-19,22-23,25,27,34,43,49,52H,8,20-21,24,26H2,1H3,(H,44,50)/b9-7+/t27-,34?,41+/m1/s1
• InChIKey: NQAQRWPDPDAKFJ-ZJYBRPKKSA-N
• XLogP: 6.84
• TPSA: 136.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.71
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23958056) is N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

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

The canonical SMILES for N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(Br)cc21.

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

The InChIKey is NQAQRWPDPDAKFJ-ZJYBRPKKSA-N. The full InChI is InChI=1S/C41H39BrN6O4/c1-27(9-7-8-20-47-25-37(45-46-47)34(26-49)29-10-3-2-4-11-29)41(52)35-22-31(42)16-19-38(35)48(40(41)51)24-28-14-17-32(18-15-28)44-39(50)21-30-23-43-36-13-6-5-12-33(30)36/h2-7,9-19,22-23,25,27,34,43,49,52H,8,20-21,24,26H2,1H3,(H,44,50)/b9-7+/t27-,34?,41+/m1/s1.

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

N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 759.71 g/mol, XLogP of 6.84, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23958056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).