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

C18H17NO3 — CID 117171568

IUPAC1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
SMILESCc1cccc(OCc2cn(C)c3cccc(C(=O)O)c23)c1
InChIInChI=1S/C18H17NO3/c1-12-5-3-6-14(9-12)22-11-13-10-19(2)16-8-4-7-15(17(13)16)18(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyPOJXJDHMJIHGRK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.76
Rot. Bonds4

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

1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid (PubChem CID 117171568) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
PubChem CID117171568
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
SMILESCc1cccc(OCc2cn(C)c3cccc(C(=O)O)c23)c1
InChIInChI=1S/C18H17NO3/c1-12-5-3-6-14(9-12)22-11-13-10-19(2)16-8-4-7-15(17(13)16)18(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyPOJXJDHMJIHGRK-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

3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575
1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid
CID 117171603
1,5-dimethyl-3-[(3-methylphenoxy)methyl]indole
CID 117185122
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
1-methyl-3-[(3-methylphenoxy)methyl]indol-7-ol
CID 117181915
1-methyl-2-[(3-methylphenoxy)methyl]imidazole-4-carboxylic acid
CID 117187325
3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid
CID 117182146
3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
CID 117171543
3-[(1,5-dimethylindol-3-yl)methoxy]phenol
CID 117185130
3-hydroxy-4-[(3-methylphenoxy)methyl]benzoic acid
CID 117219662
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid (CID 117171568) is 1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid is Cc1cccc(OCc2cn(C)c3cccc(C(=O)O)c23)c1.
What is the InChIKey of 1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid?
The InChIKey is POJXJDHMJIHGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-5-3-6-14(9-12)22-11-13-10-19(2)16-8-4-7-15(17(13)16)18(20)21/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid?
1-methyl-3-[(3-methylphenoxy)methyl]indole-4-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-[(3-methylphenoxy)methyl]indole-4-carboxylic acid is sourced from PubChem (CID 117171568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).