3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol

C14H19NO3 — CID 77155516

IUPAC3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
SMILESOCCN1CCC2c3ccc(O)c(O)c3CCC21
InChIInChI=1S/C14H19NO3/c16-8-7-15-6-5-10-9-2-4-13(17)14(18)11(9)1-3-12(10)15/h2,4,10,12,16-18H,1,3,5-8H2
InChIKeyHEWGTHKLUXGGMG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.19
Rot. Bonds2

About 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol

3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol (PubChem CID 77155516) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
PubChem CID77155516
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
SMILESOCCN1CCC2c3ccc(O)c(O)c3CCC21
InChIInChI=1S/C14H19NO3/c16-8-7-15-6-5-10-9-2-4-13(17)14(18)11(9)1-3-12(10)15/h2,4,10,12,16-18H,1,3,5-8H2
InChIKeyHEWGTHKLUXGGMG-UHFFFAOYSA-N
XLogP1.19
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-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

(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 66630060
(10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 123982998
(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide
CID 66634113
(3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride
CID 67780321
(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 66630752
(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 14488746
2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione
CID 54115001
(10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol
CID 118510320
(1R,3aR,9bS)-1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 100948188
(3aR,9bR)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol;(3aR,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide;hydrochloride
CID 158534450
(1R)-1,2-dimethyl-3,4-dihydro-1H-isoquinoline-5,6-diol
CID 53481438
3-cyclopentyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol
CID 19021493

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
The IUPAC name of 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol (CID 77155516) is 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol.
What is the SMILES notation for 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
The canonical SMILES for 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol is OCCN1CCC2c3ccc(O)c(O)c3CCC21.
What is the InChIKey of 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
The InChIKey is HEWGTHKLUXGGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-8-7-15-6-5-10-9-2-4-13(17)14(18)11(9)1-3-12(10)15/h2,4,10,12,16-18H,1,3,5-8H2.
What are the key properties of 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol has a molecular weight of 249.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol is sourced from PubChem (CID 77155516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).