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

C16H12ClNO3 — CID 117182144

IUPAC3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(COc3cccc(Cl)c3)c[nH]c12
InChIInChI=1S/C16H12ClNO3/c17-11-3-1-4-12(7-11)21-9-10-8-18-15-13(10)5-2-6-14(15)16(19)20/h1-8,18H,9H2,(H,19,20)
InChIKeyQBZBKXXRQQJGIN-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.10
Rot. Bonds4

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

3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid (PubChem CID 117182144) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid
PubChem CID117182144
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(COc3cccc(Cl)c3)c[nH]c12
InChIInChI=1S/C16H12ClNO3/c17-11-3-1-4-12(7-11)21-9-10-8-18-15-13(10)5-2-6-14(15)16(19)20/h1-8,18H,9H2,(H,19,20)
InChIKeyQBZBKXXRQQJGIN-UHFFFAOYSA-N
XLogP4.10
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid
CID 117182146
3-[(3-hydroxyphenoxy)methyl]-1H-indol-7-ol
CID 117181938
3-[(dimethylamino)methyl]-1H-indole-7-carboxylic acid
CID 593496
3-[(7-bromo-1H-indol-3-yl)methoxy]phenol
CID 117181944
3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid
CID 69457737
3-[[7-(aminomethyl)-1H-indol-3-yl]methoxy]phenol
CID 117181704
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-(phenoxymethyl)-1H-indol-7-amine
CID 117181852
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 18280151
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid (CID 117182144) is 3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid is O=C(O)c1cccc2c(COc3cccc(Cl)c3)c[nH]c12.
What is the InChIKey of 3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid?
The InChIKey is QBZBKXXRQQJGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-11-3-1-4-12(7-11)21-9-10-8-18-15-13(10)5-2-6-14(15)16(19)20/h1-8,18H,9H2,(H,19,20).
What are the key properties of 3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid?
3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid has a molecular weight of 301.73 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 117182144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).