3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile

C28H29N5O2 — CID 74222260

About 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile

3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 74222260) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile
• PubChem CID: 74222260
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile
• SMILES: Cc1c(Cn2ccnc2C)ccc2c1C(C)(C)CN2C(=O)[C@H]1CC(=O)N(c2cccc(C#N)c2)C1
• InChI: InChI=1S/C28H29N5O2/c1-18-21(15-31-11-10-30-19(31)2)8-9-24-26(18)28(3,4)17-33(24)27(35)22-13-25(34)32(16-22)23-7-5-6-20(12-23)14-29/h5-12,22H,13,15-17H2,1-4H3/t22-/m0/s1
• InChIKey: JLIKSNCJYXIJAO-QFIPXVFZSA-N
• XLogP: 4.10
• TPSA: 82.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile?

The IUPAC name of 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile (CID 74222260) is 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile is Cc1c(Cn2ccnc2C)ccc2c1C(C)(C)CN2C(=O)[C@H]1CC(=O)N(c2cccc(C#N)c2)C1.

What is the InChIKey of 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile?

The InChIKey is JLIKSNCJYXIJAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-18-21(15-31-11-10-30-19(31)2)8-9-24-26(18)28(3,4)17-33(24)27(35)22-13-25(34)32(16-22)23-7-5-6-20(12-23)14-29/h5-12,22H,13,15-17H2,1-4H3/t22-/m0/s1.

What are the key properties of 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile?

3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 467.57 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 74222260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).