1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one

C36H33N5O4 — CID 23846487

About 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one

1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one (PubChem CID 23846487) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one
• PubChem CID: 23846487
• Molecular Formula: C36H33N5O4
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.25
• IUPAC Name: 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one
• SMILES: C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3C(=O)c4cccc5cccc3c45)cc21
• InChI: InChI=1S/C36H33N5O4/c1-24(9-5-6-19-39-23-27(18-20-42)37-38-39)36(45)30-21-28(16-17-31(30)40(35(36)44)22-25-10-3-2-4-11-25)41-32-15-8-13-26-12-7-14-29(33(26)32)34(41)43/h2-5,7-17,21,23-24,42,45H,6,18-20,22H2,1H3/b9-5+/t24-,36+/m0/s1
• InChIKey: ZFVTVILOGDBQIQ-TUDQULNTSA-N
• XLogP: 5.28
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one?

The IUPAC name of 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one (CID 23846487) is 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one.

What is the SMILES notation for 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one?

The canonical SMILES for 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3C(=O)c4cccc5cccc3c45)cc21.

What is the InChIKey of 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one?

The InChIKey is ZFVTVILOGDBQIQ-TUDQULNTSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-24(9-5-6-19-39-23-27(18-20-42)37-38-39)36(45)30-21-28(16-17-31(30)40(35(36)44)22-25-10-3-2-4-11-25)41-32-15-8-13-26-12-7-14-29(33(26)32)34(41)43/h2-5,7-17,21,23-24,42,45H,6,18-20,22H2,1H3/b9-5+/t24-,36+/m0/s1.

What are the key properties of 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one?

1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one has a molecular weight of 599.69 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one is sourced from PubChem (CID 23846487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).