3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

C30H30N4O2 — CID 118410442

About 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 118410442) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 118410442
• Molecular Formula: C30H30N4O2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.24
• IUPAC Name: 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• SMILES: Cc1cncc(CCc2ccc3c(c2)C(C)(C)CN3C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c1
• InChI: InChI=1S/C30H30N4O2/c1-20-11-23(17-32-16-20)8-7-21-9-10-27-26(13-21)30(2,3)19-34(27)29(36)24-14-28(35)33(18-24)25-6-4-5-22(12-25)15-31/h4-6,9-13,16-17,24H,7-8,14,18-19H2,1-3H3/t24-/m0/s1
• InChIKey: YIPXVLFHVHCEBJ-DEOSSOPVSA-N
• XLogP: 4.72
• TPSA: 77.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 118410442) is 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is Cc1cncc(CCc2ccc3c(c2)C(C)(C)CN3C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c1.

What is the InChIKey of 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

The InChIKey is YIPXVLFHVHCEBJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-20-11-23(17-32-16-20)8-7-21-9-10-27-26(13-21)30(2,3)19-34(27)29(36)24-14-28(35)33(18-24)25-6-4-5-22(12-25)15-31/h4-6,9-13,16-17,24H,7-8,14,18-19H2,1-3H3/t24-/m0/s1.

What are the key properties of 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 478.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 118410442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).