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

C31H37N5O4 — CID 23874150

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-phenylindol-2-one (PubChem CID 23874150) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 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-oxoazocan-1-yl)-1-phenylindol-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-oxoazocan-1-yl)-1-phenylindol-2-one
• PubChem CID: 23874150
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-phenylindol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(N3CCCCCCC3=O)cc21
• InChI: InChI=1S/C31H37N5O4/c1-23(11-8-10-18-34-22-24(17-20-37)32-33-34)31(40)27-21-26(35-19-9-3-2-7-14-29(35)38)15-16-28(27)36(30(31)39)25-12-5-4-6-13-25/h4-6,8,11-13,15-16,21-23,37,40H,2-3,7,9-10,14,17-20H2,1H3/b11-8+/t23-,31+/m1/s1
• InChIKey: LLMIFTXUEAQSBJ-QWJQSQHYSA-N
• XLogP: 4.26
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.26
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-oxoazocan-1-yl)-1-phenylindol-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-oxoazocan-1-yl)-1-phenylindol-2-one (CID 23874150) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-phenylindol-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-oxoazocan-1-yl)-1-phenylindol-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-oxoazocan-1-yl)-1-phenylindol-2-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(N3CCCCCCC3=O)cc21.

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-oxoazocan-1-yl)-1-phenylindol-2-one?

The InChIKey is LLMIFTXUEAQSBJ-QWJQSQHYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-23(11-8-10-18-34-22-24(17-20-37)32-33-34)31(40)27-21-26(35-19-9-3-2-7-14-29(35)38)15-16-28(27)36(30(31)39)25-12-5-4-6-13-25/h4-6,8,11-13,15-16,21-23,37,40H,2-3,7,9-10,14,17-20H2,1H3/b11-8+/t23-,31+/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-oxoazocan-1-yl)-1-phenylindol-2-one?

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-phenylindol-2-one has a molecular weight of 543.67 g/mol, XLogP of 4.26, 9 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-oxoazocan-1-yl)-1-phenylindol-2-one is sourced from PubChem (CID 23874150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).