(7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate

C13H15NO4 — CID 70474454

IUPAC(7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate
SMILESCC(C)COC(=O)Oc1cc2cccc(O)c2[nH]1
InChIInChI=1S/C13H15NO4/c1-8(2)7-17-13(16)18-11-6-9-4-3-5-10(15)12(9)14-11/h3-6,8,14-15H,7H2,1-2H3
InChIKeyBSLWHXXIHKKVSD-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.04
Rot. Bonds3

About (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate

(7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate (PubChem CID 70474454) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate.

Molecular Properties

Compound Name(7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate
PubChem CID70474454
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate
SMILESCC(C)COC(=O)Oc1cc2cccc(O)c2[nH]1
InChIInChI=1S/C13H15NO4/c1-8(2)7-17-13(16)18-11-6-9-4-3-5-10(15)12(9)14-11/h3-6,8,14-15H,7H2,1-2H3
InChIKeyBSLWHXXIHKKVSD-UHFFFAOYSA-N
XLogP3.04
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate?
The IUPAC name of (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate (CID 70474454) is (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate.
What is the SMILES notation for (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate?
The canonical SMILES for (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate is CC(C)COC(=O)Oc1cc2cccc(O)c2[nH]1.
What is the InChIKey of (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate?
The InChIKey is BSLWHXXIHKKVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(2)7-17-13(16)18-11-6-9-4-3-5-10(15)12(9)14-11/h3-6,8,14-15H,7H2,1-2H3.
What are the key properties of (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate?
(7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate has a molecular weight of 249.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate is sourced from PubChem (CID 70474454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).