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

C31H33N5O5 — CID 23788999

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

(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one (PubChem CID 23788999) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one.

Molecular Properties

• Compound Name: (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one
• PubChem CID: 23788999
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one
• SMILES: COc1cccn(-c2ccc3c(c2)[C@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)C(=O)N3Cc2ccccc2)c1=O
• InChI: InChI=1S/C31H33N5O5/c1-22(9-6-7-16-34-21-24(15-18-37)32-33-34)31(40)26-19-25(35-17-8-12-28(41-2)29(35)38)13-14-27(26)36(30(31)39)20-23-10-4-3-5-11-23/h3-6,8-14,17,19,21-22,37,40H,7,15-16,18,20H2,1-2H3/b9-6+/t22-,31+/m0/s1
• InChIKey: AFCOLDWCNVYWPZ-JOMCDLPWSA-N
• XLogP: 2.99
• TPSA: 122.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one?

The IUPAC name of (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one (CID 23788999) is (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one.

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

The canonical SMILES for (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one is COc1cccn(-c2ccc3c(c2)[C@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)C(=O)N3Cc2ccccc2)c1=O.

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

The InChIKey is AFCOLDWCNVYWPZ-JOMCDLPWSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-22(9-6-7-16-34-21-24(15-18-37)32-33-34)31(40)26-19-25(35-17-8-12-28(41-2)29(35)38)13-14-27(26)36(30(31)39)20-23-10-4-3-5-11-23/h3-6,8-14,17,19,21-22,37,40H,7,15-16,18,20H2,1-2H3/b9-6+/t22-,31+/m0/s1.

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

(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one has a molecular weight of 555.64 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one is sourced from PubChem (CID 23788999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).