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

C25H23N5O2 — CID 90124471

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

3-[4-[5-[(2-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 90124471) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[4-[5-[(2-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[5-[(2-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 90124471
• Molecular Formula: C25H23N5O2
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.19
• IUPAC Name: 3-[4-[5-[(2-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• SMILES: Cc1ncc(Cc2ccc3c(c2)CCN3C(=O)C2CC(=O)N(c3cccc(C#N)c3)C2)[nH]1
• InChI: InChI=1S/C25H23N5O2/c1-16-27-14-21(28-16)10-17-5-6-23-19(9-17)7-8-29(23)25(32)20-12-24(31)30(15-20)22-4-2-3-18(11-22)13-26/h2-6,9,11,14,20H,7-8,10,12,15H2,1H3,(H,27,28)
• InChIKey: NNTBVBTVEJXPRQ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 93.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-[(2-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 90124471) is 3-[4-[5-[(2-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

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

The canonical SMILES for 3-[4-[5-[(2-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is Cc1ncc(Cc2ccc3c(c2)CCN3C(=O)C2CC(=O)N(c3cccc(C#N)c3)C2)[nH]1.

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

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

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

3-[4-[5-[(2-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 425.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[(2-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 90124471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).