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

C30H29FN4O2 — CID 3969400

IUPAC3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1c(C2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2n1C
InChIInChI=1S/C30H29FN4O2/c1-20-28(23-11-5-7-13-25(23)32(20)2)29-21-9-3-4-10-22(21)30(37)35(29)19-27(36)34-17-15-33(16-18-34)26-14-8-6-12-24(26)31/h3-14,29H,15-19H2,1-2H3
InChIKeyFZRHMSTWFIAJTF-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.52
Rot. Bonds4

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

3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 3969400) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
PubChem CID3969400
Molecular FormulaC30H29FN4O2
Molecular Weight496.59 g/mol
Exact Mass496.23
IUPAC Name3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1c(C2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2n1C
InChIInChI=1S/C30H29FN4O2/c1-20-28(23-11-5-7-13-25(23)32(20)2)29-21-9-3-4-10-22(21)30(37)35(29)19-27(36)34-17-15-33(16-18-34)26-14-8-6-12-24(26)31/h3-14,29H,15-19H2,1-2H3
InChIKeyFZRHMSTWFIAJTF-UHFFFAOYSA-N
XLogP4.52
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-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

(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320
(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909602
(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909603
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 45147088
(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 40964690
(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3979381
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide
CID 4667572
3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one
CID 4304325
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1439137

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 3969400) is 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one is Cc1c(C2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2n1C.
What is the InChIKey of 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is FZRHMSTWFIAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-20-28(23-11-5-7-13-25(23)32(20)2)29-21-9-3-4-10-22(21)30(37)35(29)19-27(36)34-17-15-33(16-18-34)26-14-8-6-12-24(26)31/h3-14,29H,15-19H2,1-2H3.
What are the key properties of 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 496.59 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 3969400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).