2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol

C17H21NO2 — CID 90987177

IUPAC2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCCCCCn1c(O)c2c(c1O)-c1ccccc1CC2
InChIInChI=1S/C17H21NO2/c1-2-3-6-11-18-16(19)14-10-9-12-7-4-5-8-13(12)15(14)17(18)20/h4-5,7-8,19-20H,2-3,6,9-11H2,1H3
InChIKeyBTKSFDRVJQIUKW-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.86
Rot. Bonds4

About 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol

2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol (PubChem CID 90987177) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
PubChem CID90987177
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCCCCCn1c(O)c2c(c1O)-c1ccccc1CC2
InChIInChI=1S/C17H21NO2/c1-2-3-6-11-18-16(19)14-10-9-12-7-4-5-8-13(12)15(14)17(18)20/h4-5,7-8,19-20H,2-3,6,9-11H2,1H3
InChIKeyBTKSFDRVJQIUKW-UHFFFAOYSA-N
XLogP3.86
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-pentyl-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

3-(2-benzyl-1,3-dioxoisoindolin-5-yl)-N-hydroxyacrylamide
CID 135424818
(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide
CID 135906531
(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 135906532
(E)-3-[1,3-dihydroxy-2-[(1S)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184411
(E)-3-[1,3-dihydroxy-2-[(1R)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184412
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
17-(2,3,4,5,6-Pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123242163
17-(3,5-Difluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123298077
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
17-(2,4,6-Trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123627757
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
2-[4-[4-[(4-Fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54030180

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The IUPAC name of 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol (CID 90987177) is 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol.
What is the SMILES notation for 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The canonical SMILES for 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol is CCCCCn1c(O)c2c(c1O)-c1ccccc1CC2.
What is the InChIKey of 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The InChIKey is BTKSFDRVJQIUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-3-6-11-18-16(19)14-10-9-12-7-4-5-8-13(12)15(14)17(18)20/h4-5,7-8,19-20H,2-3,6,9-11H2,1H3.
What are the key properties of 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol has a molecular weight of 271.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol is sourced from PubChem (CID 90987177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).