2-[(6-chloroindol-1-yl)methyl]benzoic acid

C16H12ClNO2 — CID 43473250

IUPAC2-[(6-chloroindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1ccc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClNO2/c17-13-6-5-11-7-8-18(15(11)9-13)10-12-3-1-2-4-14(12)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyOLWAHRKFZUCGSE-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.04
Rot. Bonds3

About 2-[(6-chloroindol-1-yl)methyl]benzoic acid

2-[(6-chloroindol-1-yl)methyl]benzoic acid (PubChem CID 43473250) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[(6-chloroindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-chloroindol-1-yl)methyl]benzoic acid
PubChem CID43473250
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name2-[(6-chloroindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1ccc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClNO2/c17-13-6-5-11-7-8-18(15(11)9-13)10-12-3-1-2-4-14(12)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyOLWAHRKFZUCGSE-UHFFFAOYSA-N
XLogP4.04
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241
2-[(6-bromoindol-1-yl)methyl]benzoic acid
CID 62047229
1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid
CID 65317256
1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid
CID 103047013
5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid
CID 112753435
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
6-chloro-1-[(4-chloro-2-fluorophenyl)methyl]indole
CID 114859541
5-[(6-chloroindol-1-yl)methyl]furan-2-carboxylic acid
CID 43163558
2-[(6-methylindol-1-yl)methyl]benzamide
CID 116546878
2-(6-chloroindol-1-yl)-1-(2-methylphenyl)ethanone
CID 62024325
2-[(6-fluoroindol-1-yl)methyl]benzamide
CID 116619840
2-[(6-cyanoindol-1-yl)methyl]benzamide
CID 107917663

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroindol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(6-chloroindol-1-yl)methyl]benzoic acid (CID 43473250) is 2-[(6-chloroindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(6-chloroindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(6-chloroindol-1-yl)methyl]benzoic acid is O=C(O)c1ccccc1Cn1ccc2ccc(Cl)cc21.
What is the InChIKey of 2-[(6-chloroindol-1-yl)methyl]benzoic acid?
The InChIKey is OLWAHRKFZUCGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-13-6-5-11-7-8-18(15(11)9-13)10-12-3-1-2-4-14(12)16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 2-[(6-chloroindol-1-yl)methyl]benzoic acid?
2-[(6-chloroindol-1-yl)methyl]benzoic acid has a molecular weight of 285.73 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloroindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 43473250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).