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

C14H19NO2 — CID 66630060

IUPAC(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
SMILESCCN1CC[C@H]2c3ccc(O)c(O)c3CC[C@@H]21
InChIInChI=1S/C14H19NO2/c1-2-15-8-7-10-9-4-6-13(16)14(17)11(9)3-5-12(10)15/h4,6,10,12,16-17H,2-3,5,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyNPCOGWCWUQCSDS-JQWIXIFHSA-N
MW233.31 g/mol
LogP2.22
Rot. Bonds1

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

(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol (PubChem CID 66630060) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol.

Molecular Properties

Compound Name(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
PubChem CID66630060
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
SMILESCCN1CC[C@H]2c3ccc(O)c(O)c3CC[C@@H]21
InChIInChI=1S/C14H19NO2/c1-2-15-8-7-10-9-4-6-13(16)14(17)11(9)3-5-12(10)15/h4,6,10,12,16-17H,2-3,5,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyNPCOGWCWUQCSDS-JQWIXIFHSA-N
XLogP2.22
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
The IUPAC name of (3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol (CID 66630060) is (3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol.
What is the SMILES notation for (3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
The canonical SMILES for (3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol is CCN1CC[C@H]2c3ccc(O)c(O)c3CC[C@@H]21.
What is the InChIKey of (3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
The InChIKey is NPCOGWCWUQCSDS-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-15-8-7-10-9-4-6-13(16)14(17)11(9)3-5-12(10)15/h4,6,10,12,16-17H,2-3,5,7-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol?
(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol has a molecular weight of 233.31 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol is sourced from PubChem (CID 66630060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).