2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one

C34H38N4O2 — CID 4272688

IUPAC2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(CC(C)C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C34H38N4O2/c1-22(2)21-29(34(40)37-19-17-36(4)18-20-37)38-32(25-9-5-6-10-26(25)33(38)39)30-27-11-7-8-12-28(27)35-31(30)24-15-13-23(3)14-16-24/h5-16,22,29,32,35H,17-21H2,1-4H3
InChIKeyJIDYUYHAMAOASE-UHFFFAOYSA-N
MW534.70 g/mol
LogP5.88
Rot. Bonds6

About 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one

2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one (PubChem CID 4272688) has the molecular formula C34H38N4O2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
PubChem CID4272688
Molecular FormulaC34H38N4O2
Molecular Weight534.70 g/mol
Exact Mass534.30
IUPAC Name2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(CC(C)C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C34H38N4O2/c1-22(2)21-29(34(40)37-19-17-36(4)18-20-37)38-32(25-9-5-6-10-26(25)33(38)39)30-27-11-7-8-12-28(27)35-31(30)24-15-13-23(3)14-16-24/h5-16,22,29,32,35H,17-21H2,1-4H3
InChIKeyJIDYUYHAMAOASE-UHFFFAOYSA-N
XLogP5.88
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one (CID 4272688) is 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one is Cc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(CC(C)C)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The InChIKey is JIDYUYHAMAOASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O2/c1-22(2)21-29(34(40)37-19-17-36(4)18-20-37)38-32(25-9-5-6-10-26(25)33(38)39)30-27-11-7-8-12-28(27)35-31(30)24-15-13-23(3)14-16-24/h5-16,22,29,32,35H,17-21H2,1-4H3.
What are the key properties of 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one has a molecular weight of 534.70 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 4272688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).