(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one

C28H31N5O4 — CID 23901907

About (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one (PubChem CID 23901907) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one
• PubChem CID: 23901907
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one
• SMILES: C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(N3CCCC3=O)cc21
• InChI: InChI=1S/C28H31N5O4/c1-20(8-5-6-15-31-19-21(14-17-34)29-30-31)28(37)24-18-23(32-16-7-11-26(32)35)12-13-25(24)33(27(28)36)22-9-3-2-4-10-22/h2-5,8-10,12-13,18-20,34,37H,6-7,11,14-17H2,1H3/b8-5+/t20-,28+/m0/s1
• InChIKey: CPQYBEQEEBDLMR-GPZVPHGXSA-N
• XLogP: 3.09
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.09
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 (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one?

The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one (CID 23901907) is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one.

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

The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(N3CCCC3=O)cc21.

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

The InChIKey is CPQYBEQEEBDLMR-GPZVPHGXSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-20(8-5-6-15-31-19-21(14-17-34)29-30-31)28(37)24-18-23(32-16-7-11-26(32)35)12-13-25(24)33(27(28)36)22-9-3-2-4-10-22/h2-5,8-10,12-13,18-20,34,37H,6-7,11,14-17H2,1H3/b8-5+/t20-,28+/m0/s1.

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

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one has a molecular weight of 501.59 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one is sourced from PubChem (CID 23901907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).