2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide

C33H30N4O2 — CID 3980946

About 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide

2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 3980946) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 3980946
• Molecular Formula: C33H30N4O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide
• SMILES: Cc1ccc(-c2c(C3c4ccccc4C(=O)N3C(C)C(=O)NCc3ccccn3)c3ccccc3n2C)cc1
• InChI: InChI=1S/C33H30N4O2/c1-21-15-17-23(18-16-21)30-29(27-13-6-7-14-28(27)36(30)3)31-25-11-4-5-12-26(25)33(39)37(31)22(2)32(38)35-20-24-10-8-9-19-34-24/h4-19,22,31H,20H2,1-3H3,(H,35,38)
• InChIKey: XOJFCZOUIOIIBM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 3980946) is 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide is Cc1ccc(-c2c(C3c4ccccc4C(=O)N3C(C)C(=O)NCc3ccccn3)c3ccccc3n2C)cc1.

What is the InChIKey of 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is XOJFCZOUIOIIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2/c1-21-15-17-23(18-16-21)30-29(27-13-6-7-14-28(27)36(30)3)31-25-11-4-5-12-26(25)33(39)37(31)22(2)32(38)35-20-24-10-8-9-19-34-24/h4-19,22,31H,20H2,1-3H3,(H,35,38).

What are the key properties of 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide?

2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 514.63 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 3980946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).