Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate

C18H18O3 — CID 385706

IUPACmethyl 2-benzyl-1-hydroxy-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(CC2=CC=CC=C2C1O)CC3=CC=CC=C3
InChIInChI=1S/C18H18O3/c1-21-17(20)18(11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)16(18)19/h2-10,16,19H,11-12H2,1H3
InChIKeyOAABOBLLGUGNRU-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.30
Rot. Bonds4

About Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate

Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate (PubChem CID 385706) has the molecular formula C18H18O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-benzyl-1-hydroxy-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound NameMethyl 2-benzyl-1-hydroxy-2-indanecarboxylate
PubChem CID385706
Molecular FormulaC18H18O3
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Namemethyl 2-benzyl-1-hydroxy-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(CC2=CC=CC=C2C1O)CC3=CC=CC=C3
InChIInChI=1S/C18H18O3/c1-21-17(20)18(11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)16(18)19/h2-10,16,19H,11-12H2,1H3
InChIKeyOAABOBLLGUGNRU-UHFFFAOYSA-N
XLogP3.30
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity375

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate?
The IUPAC name of Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate (CID 385706) is methyl 2-benzyl-1-hydroxy-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate?
The canonical SMILES for Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate is COC(=O)C1(CC2=CC=CC=C2C1O)CC3=CC=CC=C3.
What is the InChIKey of Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate?
The InChIKey is OAABOBLLGUGNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-21-17(20)18(11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)16(18)19/h2-10,16,19H,11-12H2,1H3.
What are the key properties of Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate?
Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate has a molecular weight of 282.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate is sourced from PubChem (CID 385706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).