3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid

C17H14ClNO3 — CID 117182146

IUPAC3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid
SMILESCn1cc(COc2cccc(Cl)c2)c2cccc(C(=O)O)c21
InChIInChI=1S/C17H14ClNO3/c1-19-9-11(10-22-13-5-2-4-12(18)8-13)14-6-3-7-15(16(14)19)17(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyHOPUTTVGNNTYGR-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.11
Rot. Bonds4

About 3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid

3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid (PubChem CID 117182146) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid
PubChem CID117182146
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid
SMILESCn1cc(COc2cccc(Cl)c2)c2cccc(C(=O)O)c21
InChIInChI=1S/C17H14ClNO3/c1-19-9-11(10-22-13-5-2-4-12(18)8-13)14-6-3-7-15(16(14)19)17(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyHOPUTTVGNNTYGR-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

3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid
CID 117182144
3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575
1-methyl-3-[(3-methylphenoxy)methyl]indol-7-ol
CID 117181915
1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
CID 117171568
1-[2-[(3-chlorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanone
CID 134105100
4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid
CID 117216468
3-[(3-chlorophenoxy)methyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 117256903
3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178696
[3-[(3-methoxyphenoxy)methyl]-1-methylindol-7-yl]methanamine
CID 117181707
3-[(3-chlorophenoxy)methyl]-1-ethylindol-5-ol
CID 117175592
3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid?
The IUPAC name of 3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid (CID 117182146) is 3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid.
What is the SMILES notation for 3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid?
The canonical SMILES for 3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid is Cn1cc(COc2cccc(Cl)c2)c2cccc(C(=O)O)c21.
What is the InChIKey of 3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid?
The InChIKey is HOPUTTVGNNTYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-19-9-11(10-22-13-5-2-4-12(18)8-13)14-6-3-7-15(16(14)19)17(20)21/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid?
3-[(3-chlorophenoxy)methyl]-1-methylindole-7-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-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid is sourced from PubChem (CID 117182146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).