3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

C29H30N6O2 — CID 144619843

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

3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 144619843) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 144619843
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: 3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• SMILES: CNc1ncc(CCc2ccc3c(c2)C(C)(C)CN3C(=O)C2CC(=O)N(c3cccc(C#N)c3)C2)cn1
• InChI: InChI=1S/C29H30N6O2/c1-29(2)18-35(27(37)22-13-26(36)34(17-22)23-6-4-5-20(11-23)14-30)25-10-9-19(12-24(25)29)7-8-21-15-32-28(31-3)33-16-21/h4-6,9-12,15-16,22H,7-8,13,17-18H2,1-3H3,(H,31,32,33)
• InChIKey: HOZJZOZISXPTGM-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 144619843) is 3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

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

The canonical SMILES for 3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is CNc1ncc(CCc2ccc3c(c2)C(C)(C)CN3C(=O)C2CC(=O)N(c3cccc(C#N)c3)C2)cn1.

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

The InChIKey is HOZJZOZISXPTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-29(2)18-35(27(37)22-13-26(36)34(17-22)23-6-4-5-20(11-23)14-30)25-10-9-19(12-24(25)29)7-8-21-15-32-28(31-3)33-16-21/h4-6,9-12,15-16,22H,7-8,13,17-18H2,1-3H3,(H,31,32,33).

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

3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 494.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 144619843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).