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

C25H31N5O4 — CID 23930028

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one (PubChem CID 23930028) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one
• PubChem CID: 23930028
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one
• SMILES: C=CCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3CCCC3=O)ccc21
• InChI: InChI=1S/C25H31N5O4/c1-3-12-30-22-10-9-20(29-14-6-8-23(29)32)16-21(22)25(34,24(30)33)18(2)7-4-5-13-28-17-19(11-15-31)26-27-28/h3-4,7,9-10,16-18,31,34H,1,5-6,8,11-15H2,2H3/b7-4+/t18-,25+/m1/s1
• InChIKey: UNOHQSJKPPROMK-HVJXYNKASA-N
• XLogP: 1.94
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	1.94
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 (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one?

The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one (CID 23930028) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one.

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

The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3CCCC3=O)ccc21.

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

The InChIKey is UNOHQSJKPPROMK-HVJXYNKASA-N. The full InChI is InChI=1S/C25H31N5O4/c1-3-12-30-22-10-9-20(29-14-6-8-23(29)32)16-21(22)25(34,24(30)33)18(2)7-4-5-13-28-17-19(11-15-31)26-27-28/h3-4,7,9-10,16-18,31,34H,1,5-6,8,11-15H2,2H3/b7-4+/t18-,25+/m1/s1.

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one has a molecular weight of 465.55 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one is sourced from PubChem (CID 23930028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).