2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride

C21H26ClN3O2 — CID 6603391

IUPAC2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
SMILESCN(C)C(CN1C(=O)C2CC=CCC2C1=O)c1cn(C)c2ccccc12.Cl
InChIInChI=1S/C21H25N3O2.ClH/c1-22(2)19(17-12-23(3)18-11-7-6-8-14(17)18)13-24-20(25)15-9-4-5-10-16(15)21(24)26;/h4-8,11-12,15-16,19H,9-10,13H2,1-3H3;1H
InChIKeyRWKFCMHECLNSAX-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.15
Rot. Bonds4

About 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride

2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride (PubChem CID 6603391) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
PubChem CID6603391
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
SMILESCN(C)C(CN1C(=O)C2CC=CCC2C1=O)c1cn(C)c2ccccc12.Cl
InChIInChI=1S/C21H25N3O2.ClH/c1-22(2)19(17-12-23(3)18-11-7-6-8-14(17)18)13-24-20(25)15-9-4-5-10-16(15)21(24)26;/h4-8,11-12,15-16,19H,9-10,13H2,1-3H3;1H
InChIKeyRWKFCMHECLNSAX-UHFFFAOYSA-N
XLogP3.15
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride 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-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride (CID 6603391) is 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride is CN(C)C(CN1C(=O)C2CC=CCC2C1=O)c1cn(C)c2ccccc12.Cl.
What is the InChIKey of 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
The InChIKey is RWKFCMHECLNSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.ClH/c1-22(2)19(17-12-23(3)18-11-7-6-8-14(17)18)13-24-20(25)15-9-4-5-10-16(15)21(24)26;/h4-8,11-12,15-16,19H,9-10,13H2,1-3H3;1H.
What are the key properties of 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 6603391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).