(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

C28H40BrClN2O3 — CID 158534450

IUPAC(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
SMILESBr.CCN1CC[C@@H]2c3ccc(O)c(O)c3CC[C@H]21.COc1c(C)ccc2c1CC[C@H]1NCC[C@H]21.Cl
InChIInChI=1S/C14H19NO2.C14H19NO.BrH.ClH/c1-2-15-8-7-10-9-4-6-13(16)14(17)11(9)3-5-12(10)15;1-9-3-4-10-11-7-8-15-13(11)6-5-12(10)14(9)16-2;;/h4,6,10,12,16-17H,2-3,5,7-8H2,1H3;3-4,11,13,15H,5-8H2,1-2H3;2*1H/t10-,12-;11-,13-;;/m11../s1
InChIKeyAZEQKZYEMFQIHY-AQGJERMJSA-N
MW568.00 g/mol
LogP5.62
Rot. Bonds2

About (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

(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 (PubChem CID 158534450) has the molecular formula C28H40BrClN2O3 and a molecular weight of 568.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158534450
Molecular FormulaC28H40BrClN2O3
Molecular Weight568.00 g/mol
Exact Mass566.19
IUPAC Name(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
SMILESBr.CCN1CC[C@@H]2c3ccc(O)c(O)c3CC[C@H]21.COc1c(C)ccc2c1CC[C@H]1NCC[C@H]21.Cl
InChIInChI=1S/C14H19NO2.C14H19NO.BrH.ClH/c1-2-15-8-7-10-9-4-6-13(16)14(17)11(9)3-5-12(10)15;1-9-3-4-10-11-7-8-15-13(11)6-5-12(10)14(9)16-2;;/h4,6,10,12,16-17H,2-3,5,7-8H2,1H3;3-4,11,13,15H,5-8H2,1-2H3;2*1H/t10-,12-;11-,13-;;/m11../s1
InChIKeyAZEQKZYEMFQIHY-AQGJERMJSA-N
XLogP5.62
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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

(4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride
CID 161396655
(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 66630060
(3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium
CID 162167921
3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 77155516
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol
CID 66629451
(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide
CID 66634113
(10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 123982998
6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole
CID 77155611
(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 66630752
(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720463
(3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride
CID 67780321
(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 14488746

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Br.CCN1CC[C@@H]2c3ccc(O)c(O)c3CC[C@H]21.COc1c(C)ccc2c1CC[C@H]1NCC[C@H]21.Cl.
What is the InChIKey of (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?
The InChIKey is AZEQKZYEMFQIHY-AQGJERMJSA-N. The full InChI is InChI=1S/C14H19NO2.C14H19NO.BrH.ClH/c1-2-15-8-7-10-9-4-6-13(16)14(17)11(9)3-5-12(10)15;1-9-3-4-10-11-7-8-15-13(11)6-5-12(10)14(9)16-2;;/h4,6,10,12,16-17H,2-3,5,7-8H2,1H3;3-4,11,13,15H,5-8H2,1-2H3;2*1H/t10-,12-;11-,13-;;/m11../s1.
What are the key properties of (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?
(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 has a molecular weight of 568.00 g/mol, XLogP of 5.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158534450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).