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

C30H35N5O5 — CID 23846409

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23846409) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 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-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-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-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23846409
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
• SMILES: COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CCn1cc(CCO)nn1)C(=O)N2Cc1cccc(N2CCCC2=O)c1
• InChI: InChI=1S/C30H35N5O5/c1-21(7-3-4-14-33-20-23(13-16-36)31-32-33)30(39)26-18-25(40-2)11-12-27(26)35(29(30)38)19-22-8-5-9-24(17-22)34-15-6-10-28(34)37/h3,5,7-9,11-12,17-18,20-21,36,39H,4,6,10,13-16,19H2,1-2H3/b7-3+/t21-,30+/m1/s1
• InChIKey: GOBMGQZKKBXMBT-IBRAOUSVSA-N
• XLogP: 2.97
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-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-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one (CID 23846409) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-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-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-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-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one is COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CCn1cc(CCO)nn1)C(=O)N2Cc1cccc(N2CCCC2=O)c1.

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

The InChIKey is GOBMGQZKKBXMBT-IBRAOUSVSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-21(7-3-4-14-33-20-23(13-16-36)31-32-33)30(39)26-18-25(40-2)11-12-27(26)35(29(30)38)19-22-8-5-9-24(17-22)34-15-6-10-28(34)37/h3,5,7-9,11-12,17-18,20-21,36,39H,4,6,10,13-16,19H2,1-2H3/b7-3+/t21-,30+/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-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 545.64 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23846409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).