methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate

C18H17NO3 — CID 130432936

IUPACmethyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)cc(Cc1ccc(O)cc1)n2C
InChIInChI=1S/C18H17NO3/c1-19-15(9-12-3-6-16(20)7-4-12)11-14-10-13(18(21)22-2)5-8-17(14)19/h3-8,10-11,20H,9H2,1-2H3
InChIKeyNOMRGGMQYFPNRM-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.26
Rot. Bonds3

About methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate

methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate (PubChem CID 130432936) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate
PubChem CID130432936
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)cc(Cc1ccc(O)cc1)n2C
InChIInChI=1S/C18H17NO3/c1-19-15(9-12-3-6-16(20)7-4-12)11-14-10-13(18(21)22-2)5-8-17(14)19/h3-8,10-11,20H,9H2,1-2H3
InChIKeyNOMRGGMQYFPNRM-UHFFFAOYSA-N
XLogP3.26
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate?
The IUPAC name of methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate (CID 130432936) is methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate is COC(=O)c1ccc2c(c1)cc(Cc1ccc(O)cc1)n2C.
What is the InChIKey of methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate?
The InChIKey is NOMRGGMQYFPNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-19-15(9-12-3-6-16(20)7-4-12)11-14-10-13(18(21)22-2)5-8-17(14)19/h3-8,10-11,20H,9H2,1-2H3.
What are the key properties of methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate?
methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxyphenyl)methyl]-1-methylindole-5-carboxylate is sourced from PubChem (CID 130432936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).