(8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate

C18H17NO4 — CID 78053789

IUPAC(8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate
SMILESO=C(OCC1CC2(O)c3ccccc3NC2O1)c1ccccc1
InChIInChI=1S/C18H17NO4/c20-16(12-6-2-1-3-7-12)22-11-13-10-18(21)14-8-4-5-9-15(14)19-17(18)23-13/h1-9,13,17,19,21H,10-11H2
InChIKeyLCEJSGCKMLOLPT-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.27
Rot. Bonds3

About (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate

(8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate (PubChem CID 78053789) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate.

Molecular Properties

Compound Name(8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate
PubChem CID78053789
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate
SMILESO=C(OCC1CC2(O)c3ccccc3NC2O1)c1ccccc1
InChIInChI=1S/C18H17NO4/c20-16(12-6-2-1-3-7-12)22-11-13-10-18(21)14-8-4-5-9-15(14)19-17(18)23-13/h1-9,13,17,19,21H,10-11H2
InChIKeyLCEJSGCKMLOLPT-UHFFFAOYSA-N
XLogP2.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate?
The IUPAC name of (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate (CID 78053789) is (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate.
What is the SMILES notation for (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate?
The canonical SMILES for (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate is O=C(OCC1CC2(O)c3ccccc3NC2O1)c1ccccc1.
What is the InChIKey of (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate?
The InChIKey is LCEJSGCKMLOLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-16(12-6-2-1-3-7-12)22-11-13-10-18(21)14-8-4-5-9-15(14)19-17(18)23-13/h1-9,13,17,19,21H,10-11H2.
What are the key properties of (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate?
(8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate has a molecular weight of 311.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate is sourced from PubChem (CID 78053789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).