(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one

C25H28N4O2 — CID 7338482

IUPAC(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)c2ccccc2n1C
InChIInChI=1S/C25H28N4O2/c1-17-23(20-10-6-7-11-21(20)27(17)3)24-18-8-4-5-9-19(18)25(31)29(24)16-22(30)28-14-12-26(2)13-15-28/h4-11,24H,12-16H2,1-3H3/t24-/m1/s1
InChIKeyAOSFROXALCRYHJ-XMMPIXPASA-N
MW416.53 g/mol
LogP2.81
Rot. Bonds3

About (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one

(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 7338482) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID7338482
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)c2ccccc2n1C
InChIInChI=1S/C25H28N4O2/c1-17-23(20-10-6-7-11-21(20)27(17)3)24-18-8-4-5-9-19(18)25(31)29(24)16-22(30)28-14-12-26(2)13-15-28/h4-11,24H,12-16H2,1-3H3/t24-/m1/s1
InChIKeyAOSFROXALCRYHJ-XMMPIXPASA-N
XLogP2.81
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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

Related Compounds

Enzastaurin
CID 176167
Setipiprant
CID 49843471
Rhetsinine
CID 99652
Tubastatin A
CID 49850262
Olinone
CID 91668531
Tryprostatin B
CID 9863281
6-fluoro-9-methyl-2-phenyl-4-(pyrrolidin-1-yl-carbonyl)-2,9-dihydro-1H-pyrido(3,4-b)indol-1-one
CID 9908378
Ezm-0414
CID 146395245
1-(2-((4-Chlorophenyl)amino)-2-oxoethyl)-N-(1-isopropylpiperidin-4-YL)-1H-indole-2-carboxamide
CID 6540268
1-(2-methyl-1-pentyl-1H-indol-3-yl)-2-o-tolylethanone
CID 44397635
Rosettacin
CID 24813913
(s)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(5-fluoropentyl)-1h-indole-3-carboxamide
CID 125181260

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (CID 7338482) is (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one is Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)c2ccccc2n1C.
What is the InChIKey of (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is AOSFROXALCRYHJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17-23(20-10-6-7-11-21(20)27(17)3)24-18-8-4-5-9-19(18)25(31)29(24)16-22(30)28-14-12-26(2)13-15-28/h4-11,24H,12-16H2,1-3H3/t24-/m1/s1.
What are the key properties of (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 416.53 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 7338482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).