methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate

C17H15NO3 — CID 58138575

IUPACmethyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2c[nH]c3cc(O)ccc23)c1
InChIInChI=1S/C17H15NO3/c1-21-17(20)12-4-2-3-11(7-12)8-13-10-18-16-9-14(19)5-6-15(13)16/h2-7,9-10,18-19H,8H2,1H3
InChIKeyMKTQWZYZBGWGFA-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate

methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate (PubChem CID 58138575) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate
PubChem CID58138575
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2c[nH]c3cc(O)ccc23)c1
InChIInChI=1S/C17H15NO3/c1-21-17(20)12-4-2-3-11(7-12)8-13-10-18-16-9-14(19)5-6-15(13)16/h2-7,9-10,18-19H,8H2,1H3
InChIKeyMKTQWZYZBGWGFA-UHFFFAOYSA-N
XLogP3.25
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833
methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate
CID 163421235
methyl 3-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-1H-indole-6-carboxylate
CID 70303122
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 23797769
(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 176706878
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 3-propylbenzoate
CID 12861009
N-[2-(6-hydroxy-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 84581868

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate (CID 58138575) is methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate is COC(=O)c1cccc(Cc2c[nH]c3cc(O)ccc23)c1.
What is the InChIKey of methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate?
The InChIKey is MKTQWZYZBGWGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-17(20)12-4-2-3-11(7-12)8-13-10-18-16-9-14(19)5-6-15(13)16/h2-7,9-10,18-19H,8H2,1H3.
What are the key properties of methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate?
methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate has a molecular weight of 281.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate is sourced from PubChem (CID 58138575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).