3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid

C18H17NO4 — CID 117178696

IUPAC3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
SMILESCOc1cccc(OCc2cn(C)c3cc(C(=O)O)ccc23)c1
InChIInChI=1S/C18H17NO4/c1-19-10-13(11-23-15-5-3-4-14(9-15)22-2)16-7-6-12(18(20)21)8-17(16)19/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyNEZVXHTUIUPKJX-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.46
Rot. Bonds5

About 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid

3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid (PubChem CID 117178696) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
PubChem CID117178696
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
SMILESCOc1cccc(OCc2cn(C)c3cc(C(=O)O)ccc23)c1
InChIInChI=1S/C18H17NO4/c1-19-10-13(11-23-15-5-3-4-14(9-15)22-2)16-7-6-12(18(20)21)8-17(16)19/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyNEZVXHTUIUPKJX-UHFFFAOYSA-N
XLogP3.46
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117178708
1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117178698
3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117179178
1-methyl-3-[(4-methylphenoxy)methyl]indole-5-carboxylic acid
CID 117175310
6-fluoro-1-methyl-3-(phenoxymethyl)indole
CID 117178420
[3-[(3-methoxyphenoxy)methyl]-1-methylindol-7-yl]methanamine
CID 117181707
3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175773
3-[carboxy-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45494919
6-fluoro-3-[(3-methoxyphenoxy)methyl]-1-propan-2-ylindole
CID 117179005
2-[(3-methoxyphenoxy)methyl]-1H-indole-6-carboxylic acid
CID 117180416
3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid (CID 117178696) is 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid is COc1cccc(OCc2cn(C)c3cc(C(=O)O)ccc23)c1.
What is the InChIKey of 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid?
The InChIKey is NEZVXHTUIUPKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19-10-13(11-23-15-5-3-4-14(9-15)22-2)16-7-6-12(18(20)21)8-17(16)19/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid?
3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 117178696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).