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

C32H38ClN5O4 — CID 23874353

About (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)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-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23874353) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 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-(2-oxoazocan-1-yl)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-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23874353
• Molecular Formula: C32H38ClN5O4
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.26
• IUPAC Name: (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc(Cl)cc21
• InChI: InChI=1S/C32H38ClN5O4/c1-23(9-5-7-16-36-22-26(15-18-39)34-35-36)32(42)28-20-25(33)13-14-29(28)38(31(32)41)21-24-10-8-11-27(19-24)37-17-6-3-2-4-12-30(37)40/h5,8-11,13-14,19-20,22-23,39,42H,2-4,6-7,12,15-18,21H2,1H3/b9-5+/t23-,32+/m1/s1
• InChIKey: FPTAAZFELIJIGS-JVIGKSEMSA-N
• XLogP: 4.78
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	4.78
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)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)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-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (CID 23874353) is (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)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-(2-oxoazocan-1-yl)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-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc(Cl)cc21.

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-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is FPTAAZFELIJIGS-JVIGKSEMSA-N. The full InChI is InChI=1S/C32H38ClN5O4/c1-23(9-5-7-16-36-22-26(15-18-39)34-35-36)32(42)28-20-25(33)13-14-29(28)38(31(32)41)21-24-10-8-11-27(19-24)37-17-6-3-2-4-12-30(37)40/h5,8-11,13-14,19-20,22-23,39,42H,2-4,6-7,12,15-18,21H2,1H3/b9-5+/t23-,32+/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-(2-oxoazocan-1-yl)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-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 592.14 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23874353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).