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

C32H39N5O4 — CID 23846488

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

(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one (PubChem CID 23846488) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one.

Molecular Properties

• Compound Name: (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one
• PubChem CID: 23846488
• Molecular Formula: C32H39N5O4
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.30
• IUPAC Name: (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one
• SMILES: C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3CCCCCCC3=O)cc21
• InChI: InChI=1S/C32H39N5O4/c1-24(11-8-10-18-35-23-26(17-20-38)33-34-35)32(41)28-21-27(36-19-9-3-2-7-14-30(36)39)15-16-29(28)37(31(32)40)22-25-12-5-4-6-13-25/h4-6,8,11-13,15-16,21,23-24,38,41H,2-3,7,9-10,14,17-20,22H2,1H3/b11-8+/t24-,32+/m0/s1
• InChIKey: MRDPQLZNYXJFFT-JWTQJLJXSA-N
• XLogP: 4.13
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.13
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 (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one?

The IUPAC name of (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one (CID 23846488) is (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one.

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

The canonical SMILES for (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3CCCCCCC3=O)cc21.

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

The InChIKey is MRDPQLZNYXJFFT-JWTQJLJXSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-24(11-8-10-18-35-23-26(17-20-38)33-34-35)32(41)28-21-27(36-19-9-3-2-7-14-30(36)39)15-16-29(28)37(31(32)40)22-25-12-5-4-6-13-25/h4-6,8,11-13,15-16,21,23-24,38,41H,2-3,7,9-10,14,17-20,22H2,1H3/b11-8+/t24-,32+/m0/s1.

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

(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one has a molecular weight of 557.70 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one is sourced from PubChem (CID 23846488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).