3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one

C32H35N5O2 — CID 3455313

About 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one

3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one (PubChem CID 3455313) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one
• PubChem CID: 3455313
• Molecular Formula: C32H35N5O2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.28
• IUPAC Name: 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one
• SMILES: CC(C)CC(C(=O)N1CCN(c2ccccn2)CC1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12
• InChI: InChI=1S/C32H35N5O2/c1-22(2)20-28(32(39)36-18-16-35(17-19-36)29-14-8-9-15-33-29)37-30(24-11-4-5-12-25(24)31(37)38)26-21-34(3)27-13-7-6-10-23(26)27/h4-15,21-22,28,30H,16-20H2,1-3H3
• InChIKey: FCVILRMVEONFSC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one?

The IUPAC name of 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one (CID 3455313) is 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one is CC(C)CC(C(=O)N1CCN(c2ccccn2)CC1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12.

What is the InChIKey of 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one?

The InChIKey is FCVILRMVEONFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-22(2)20-28(32(39)36-18-16-35(17-19-36)29-14-8-9-15-33-29)37-30(24-11-4-5-12-25(24)31(37)38)26-21-34(3)27-13-7-6-10-23(26)27/h4-15,21-22,28,30H,16-20H2,1-3H3.

What are the key properties of 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one?

3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one has a molecular weight of 521.67 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 3455313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).