1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid

C18H17NO3 — CID 117178698

IUPAC1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
SMILESCc1ccc(OCc2cn(C)c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-6-15(7-4-12)22-11-14-10-19(2)17-9-13(18(20)21)5-8-16(14)17/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyJMUXOELCBIXHNA-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.76
Rot. Bonds4

About 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid

1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid (PubChem CID 117178698) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
PubChem CID117178698
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
SMILESCc1ccc(OCc2cn(C)c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-6-15(7-4-12)22-11-14-10-19(2)17-9-13(18(20)21)5-8-16(14)17/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyJMUXOELCBIXHNA-UHFFFAOYSA-N
XLogP3.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[(4-methylphenoxy)methyl]indole-5-carboxylic acid
CID 117175310
3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702
1-methyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117178708
3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178696
6-fluoro-1-methyl-3-[(4-methylphenoxy)methyl]indole
CID 117178524
1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117180420
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole
CID 117178543
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117179178
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
6-fluoro-1-methyl-3-(phenoxymethyl)indole
CID 117178420
3-acetyl-1-methylindole-6-carboxylic acid
CID 59337680

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid (CID 117178698) is 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid is Cc1ccc(OCc2cn(C)c3cc(C(=O)O)ccc23)cc1.
What is the InChIKey of 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid?
The InChIKey is JMUXOELCBIXHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-3-6-15(7-4-12)22-11-14-10-19(2)17-9-13(18(20)21)5-8-16(14)17/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid?
1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 117178698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).