3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

C25H23N5O2 — CID 90124477

About 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 90124477) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 90124477
• Molecular Formula: C25H23N5O2
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.19
• IUPAC Name: 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• SMILES: Cn1cncc1Cc1ccc2c(c1)CCN2C(=O)[C@H]1CC(=O)N(c2cccc(C#N)c2)C1
• InChI: InChI=1S/C25H23N5O2/c1-28-16-27-14-22(28)10-17-5-6-23-19(9-17)7-8-29(23)25(32)20-12-24(31)30(15-20)21-4-2-3-18(11-21)13-26/h2-6,9,11,14,16,20H,7-8,10,12,15H2,1H3/t20-/m0/s1
• InChIKey: OYJVLXWNFVAWEH-FQEVSTJZSA-N
• XLogP: 2.82
• TPSA: 82.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 90124477) is 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is Cn1cncc1Cc1ccc2c(c1)CCN2C(=O)[C@H]1CC(=O)N(c2cccc(C#N)c2)C1.

What is the InChIKey of 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

The InChIKey is OYJVLXWNFVAWEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-28-16-27-14-22(28)10-17-5-6-23-19(9-17)7-8-29(23)25(32)20-12-24(31)30(15-20)21-4-2-3-18(11-21)13-26/h2-6,9,11,14,16,20H,7-8,10,12,15H2,1H3/t20-/m0/s1.

What are the key properties of 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 425.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 90124477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).