N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide

C31H34N6O4 — CID 23930029

About N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide

N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23930029) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23930029
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide
• SMILES: C=CCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21
• InChI: InChI=1S/C31H34N6O4/c1-3-14-37-28-12-11-23(33-29(39)17-22-19-32-27-10-5-4-9-25(22)27)18-26(28)31(41,30(37)40)21(2)8-6-7-15-36-20-24(13-16-38)34-35-36/h3-6,8-12,18-21,32,38,41H,1,7,13-17H2,2H3,(H,33,39)/b8-6+/t21-,31+/m1/s1
• InChIKey: GGFDKQCLOCWDGY-FDIHDUFLSA-N
• XLogP: 3.48
• TPSA: 136.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
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 N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide (CID 23930029) is N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide is C=CCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21.

What is the InChIKey of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is GGFDKQCLOCWDGY-FDIHDUFLSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-3-14-37-28-12-11-23(33-29(39)17-22-19-32-27-10-5-4-9-25(22)27)18-26(28)31(41,30(37)40)21(2)8-6-7-15-36-20-24(13-16-38)34-35-36/h3-6,8-12,18-21,32,38,41H,1,7,13-17H2,2H3,(H,33,39)/b8-6+/t21-,31+/m1/s1.

What are the key properties of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide?

N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 554.65 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23930029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).