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

C31H32ClN5O5 — CID 23759983

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

(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one (PubChem CID 23759983) has the molecular formula C31H32ClN5O5 and a molecular weight of 590.08 g/mol. Its IUPAC name is (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
• PubChem CID: 23759983
• Molecular Formula: C31H32ClN5O5
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.21
• IUPAC Name: (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
• SMILES: COc1cccn(-c2cccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CCn4cc(CCO)nn4)c4cc(Cl)ccc43)c2)c1=O
• InChI: InChI=1S/C31H32ClN5O5/c1-21(7-3-4-14-35-20-24(13-16-38)33-34-35)31(41)26-18-23(32)11-12-27(26)37(30(31)40)19-22-8-5-9-25(17-22)36-15-6-10-28(42-2)29(36)39/h3,5-12,15,17-18,20-21,38,41H,4,13-14,16,19H2,1-2H3/b7-3+/t21-,31+/m1/s1
• InChIKey: LCORAOYWAXHAFV-QBFZEZNKSA-N
• XLogP: 3.64
• TPSA: 122.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	3.64
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 (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one?

The IUPAC name of (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one (CID 23759983) is (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one is COc1cccn(-c2cccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CCn4cc(CCO)nn4)c4cc(Cl)ccc43)c2)c1=O.

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

The InChIKey is LCORAOYWAXHAFV-QBFZEZNKSA-N. The full InChI is InChI=1S/C31H32ClN5O5/c1-21(7-3-4-14-35-20-24(13-16-38)33-34-35)31(41)26-18-23(32)11-12-27(26)37(30(31)40)19-22-8-5-9-25(17-22)36-15-6-10-28(42-2)29(36)39/h3,5-12,15,17-18,20-21,38,41H,4,13-14,16,19H2,1-2H3/b7-3+/t21-,31+/m1/s1.

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

(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one has a molecular weight of 590.08 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23759983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).