2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid

C17H14ClNO3 — CID 117180404

IUPAC2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
SMILESCn1c(COc2ccccc2Cl)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C17H14ClNO3/c1-19-13(10-22-16-5-3-2-4-14(16)18)8-11-6-7-12(17(20)21)9-15(11)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyZLNZYZTYFSPPQD-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.11
Rot. Bonds4

About 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid

2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid (PubChem CID 117180404) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
PubChem CID117180404
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
SMILESCn1c(COc2ccccc2Cl)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C17H14ClNO3/c1-19-13(10-22-16-5-3-2-4-14(16)18)8-11-6-7-12(17(20)21)9-15(11)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyZLNZYZTYFSPPQD-UHFFFAOYSA-N
XLogP4.11
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-chlorophenoxy)methyl]-1-methylindol-6-yl]methanamine
CID 117179967
1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117180420
2-[(2-chlorophenoxy)methyl]-1-methylindol-5-amine
CID 117176716
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
CID 117180439
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
CID 117180384
1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
CID 117180897
3-[(2-chlorophenoxy)methyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 117256587
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid (CID 117180404) is 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid is Cn1c(COc2ccccc2Cl)cc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid?
The InChIKey is ZLNZYZTYFSPPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-19-13(10-22-16-5-3-2-4-14(16)18)8-11-6-7-12(17(20)21)9-15(11)19/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid?
2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 117180404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).