1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid

C18H17NO3 — CID 117180420

IUPAC1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
SMILESCc1ccc(OCc2cc3ccc(C(=O)O)cc3n2C)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-7-16(8-4-12)22-11-15-9-13-5-6-14(18(20)21)10-17(13)19(15)2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyJCLDBBIESCOODT-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.76
Rot. Bonds4

About 1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid

1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid (PubChem CID 117180420) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
PubChem CID117180420
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
SMILESCc1ccc(OCc2cc3ccc(C(=O)O)cc3n2C)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-7-16(8-4-12)22-11-15-9-13-5-6-14(18(20)21)10-17(13)19(15)2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyJCLDBBIESCOODT-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

1,6-dimethyl-2-[(4-methylphenoxy)methyl]indole
CID 117185960
2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117180404
1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
CID 117180897
1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117178698
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
CID 117180439
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
1-methyl-3-[(4-methylphenoxy)methyl]indole-5-carboxylic acid
CID 117175310
2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179916
2-[(4-methoxyphenoxy)methyl]-1,5-dimethylindole
CID 117185409
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
CID 117180384
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid (CID 117180420) is 1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid is Cc1ccc(OCc2cc3ccc(C(=O)O)cc3n2C)cc1.
What is the InChIKey of 1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid?
The InChIKey is JCLDBBIESCOODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-3-7-16(8-4-12)22-11-15-9-13-5-6-14(18(20)21)10-17(13)19(15)2/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid?
1-methyl-2-[(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-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 117180420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).