2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol

C17H21NO3 — CID 54001328

IUPAC2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCC(C)(CO)Cn1c(O)c2c(c1O)-c1ccccc1CC2
InChIInChI=1S/C17H21NO3/c1-17(2,10-19)9-18-15(20)13-8-7-11-5-3-4-6-12(11)14(13)16(18)21/h3-6,19-21H,7-10H2,1-2H3
InChIKeyKLVFDVFXYQKVCA-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.68
Rot. Bonds3

About 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol

2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol (PubChem CID 54001328) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
PubChem CID54001328
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCC(C)(CO)Cn1c(O)c2c(c1O)-c1ccccc1CC2
InChIInChI=1S/C17H21NO3/c1-17(2,10-19)9-18-15(20)13-8-7-11-5-3-4-6-12(11)14(13)16(18)21/h3-6,19-21H,7-10H2,1-2H3
InChIKeyKLVFDVFXYQKVCA-UHFFFAOYSA-N
XLogP2.68
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol 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

(2-Hydroxymethyl-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl)methanol
CID 42597446
[3-Ethyl-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 42597447
[2-(Hydroxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 42597448
(E)-3-[1,3-dihydroxy-2-[[4-(hydroxymethyl)phenyl]methyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184410
2-[4-[4-[(4-Fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54030180
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
2-(2,2,2-Trifluoroethyl)-5-(trifluoromethyl)isoindole-1,3-diol
CID 90867000
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91118298
2-(2-Fluoro-1-phenylethyl)isoindole-1,3-diol
CID 123886213
2-Methyl-2H-isoindole-1,3-diol
CID 11480341
2-[4-(4-Benzylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53659326
2-[4-(4-Phenylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53851834

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The IUPAC name of 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol (CID 54001328) is 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol.
What is the SMILES notation for 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The canonical SMILES for 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol is CC(C)(CO)Cn1c(O)c2c(c1O)-c1ccccc1CC2.
What is the InChIKey of 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The InChIKey is KLVFDVFXYQKVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2,10-19)9-18-15(20)13-8-7-11-5-3-4-6-12(11)14(13)16(18)21/h3-6,19-21H,7-10H2,1-2H3.
What are the key properties of 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol has a molecular weight of 287.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol is sourced from PubChem (CID 54001328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).