methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate

C19H19NO3 — CID 90133591

IUPACmethyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(CCO)n(Cc3ccccc3)c2c1
InChIInChI=1S/C19H19NO3/c1-23-19(22)16-8-7-15-11-17(9-10-21)20(18(15)12-16)13-14-5-3-2-4-6-14/h2-8,11-12,21H,9-10,13H2,1H3
InChIKeyZKORETWXBVNAMC-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.01
Rot. Bonds5

About methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate

methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate (PubChem CID 90133591) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate
PubChem CID90133591
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(CCO)n(Cc3ccccc3)c2c1
InChIInChI=1S/C19H19NO3/c1-23-19(22)16-8-7-15-11-17(9-10-21)20(18(15)12-16)13-14-5-3-2-4-6-14/h2-8,11-12,21H,9-10,13H2,1H3
InChIKeyZKORETWXBVNAMC-UHFFFAOYSA-N
XLogP3.01
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10892626
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methyl 2-(1-benzylindol-2-yl)acetate
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methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate
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methyl 2-oxo-1-(2-phenylethylamino)quinoline-6-carboxylate
CID 141344548
methyl 2-(aminomethyl)-1-methylindole-6-carboxylate
CID 84786095
methyl 1-benzyl-2-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
CID 10546679
methyl 1-(3-phenylpropanoyl)indole-5-carboxylate
CID 101462418
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate?
The IUPAC name of methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate (CID 90133591) is methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate is COC(=O)c1ccc2cc(CCO)n(Cc3ccccc3)c2c1.
What is the InChIKey of methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate?
The InChIKey is ZKORETWXBVNAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-23-19(22)16-8-7-15-11-17(9-10-21)20(18(15)12-16)13-14-5-3-2-4-6-14/h2-8,11-12,21H,9-10,13H2,1H3.
What are the key properties of methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate?
methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate is sourced from PubChem (CID 90133591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).