3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid

C17H14ClNO3 — CID 117178702

IUPAC3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(COc2ccc(Cl)cc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H14ClNO3/c1-19-9-12(10-22-14-5-3-13(18)4-6-14)15-7-2-11(17(20)21)8-16(15)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyWQGCKADJLPILOX-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.11
Rot. Bonds4

About 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid

3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid (PubChem CID 117178702) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
PubChem CID117178702
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(COc2ccc(Cl)cc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H14ClNO3/c1-19-9-12(10-22-14-5-3-13(18)4-6-14)15-7-2-11(17(20)21)8-16(15)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyWQGCKADJLPILOX-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

1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117178698
6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole
CID 117178543
1-methyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117178708
3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178696
1-methyl-3-[(4-methylphenoxy)methyl]indole-5-carboxylic acid
CID 117175310
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117179178
3-(2,4-dichlorophenyl)-1-methylindole-6-carboxylic acid
CID 170838813
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
6-fluoro-1-methyl-3-(phenoxymethyl)indole
CID 117178420
4-[[6-(aminomethyl)-1-methylindol-3-yl]methoxy]phenol
CID 117178289
3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175773
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid (CID 117178702) is 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid is Cn1cc(COc2ccc(Cl)cc2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid?
The InChIKey is WQGCKADJLPILOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-19-9-12(10-22-14-5-3-13(18)4-6-14)15-7-2-11(17(20)21)8-16(15)19/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid?
3-[(4-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 3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 117178702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).