methyl 1-benzyl-4-hydroxyindole-2-carboxylate

C17H15NO3 — CID 18522126

IUPACmethyl 1-benzyl-4-hydroxyindole-2-carboxylate
SMILESCOC(=O)c1cc2c(O)cccc2n1Cc1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)15-10-13-14(8-5-9-16(13)19)18(15)11-12-6-3-2-4-7-12/h2-10,19H,11H2,1H3
InChIKeyBTOAHZKHBQBMNC-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.18
Rot. Bonds3

About methyl 1-benzyl-4-hydroxyindole-2-carboxylate

methyl 1-benzyl-4-hydroxyindole-2-carboxylate (PubChem CID 18522126) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 1-benzyl-4-hydroxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-hydroxyindole-2-carboxylate
PubChem CID18522126
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 1-benzyl-4-hydroxyindole-2-carboxylate
SMILESCOC(=O)c1cc2c(O)cccc2n1Cc1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)15-10-13-14(8-5-9-16(13)19)18(15)11-12-6-3-2-4-7-12/h2-10,19H,11H2,1H3
InChIKeyBTOAHZKHBQBMNC-UHFFFAOYSA-N
XLogP3.18
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
CID 18522132
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate
CID 46894226
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
methyl 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222
methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate
CID 70000470
methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate
CID 15326359
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
methyl 9-benzyl-6,7-diethyl-5-hydroxycarbazole-4-carboxylate
CID 142148686
methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate
CID 101128974

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-hydroxyindole-2-carboxylate?
The IUPAC name of methyl 1-benzyl-4-hydroxyindole-2-carboxylate (CID 18522126) is methyl 1-benzyl-4-hydroxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-hydroxyindole-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-hydroxyindole-2-carboxylate is COC(=O)c1cc2c(O)cccc2n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-4-hydroxyindole-2-carboxylate?
The InChIKey is BTOAHZKHBQBMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-17(20)15-10-13-14(8-5-9-16(13)19)18(15)11-12-6-3-2-4-7-12/h2-10,19H,11H2,1H3.
What are the key properties of methyl 1-benzyl-4-hydroxyindole-2-carboxylate?
methyl 1-benzyl-4-hydroxyindole-2-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-hydroxyindole-2-carboxylate is sourced from PubChem (CID 18522126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).