1-benzyl-5-chloroindole-3-carboxylic acid

C16H12ClNO2 — CID 10565097

IUPAC1-benzyl-5-chloroindole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C16H12ClNO2/c17-12-6-7-15-13(8-12)14(16(19)20)10-18(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,20)
InChIKeyWSQPSZUEBKYERC-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.04
Rot. Bonds3

About 1-benzyl-5-chloroindole-3-carboxylic acid

1-benzyl-5-chloroindole-3-carboxylic acid (PubChem CID 10565097) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-benzyl-5-chloroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-chloroindole-3-carboxylic acid
PubChem CID10565097
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name1-benzyl-5-chloroindole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C16H12ClNO2/c17-12-6-7-15-13(8-12)14(16(19)20)10-18(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,20)
InChIKeyWSQPSZUEBKYERC-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

4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one
CID 74062179
(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one
CID 59977476
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438433
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
1-benzyl-5-chloro-2-oxopyridine-3-carboxylic acid
CID 2764352
5-chloro-1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]indole-3-carboxamide
CID 10620409
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
(1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium
CID 123958780
1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173159
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid
CID 10133300

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloroindole-3-carboxylic acid?
The IUPAC name of 1-benzyl-5-chloroindole-3-carboxylic acid (CID 10565097) is 1-benzyl-5-chloroindole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-chloroindole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-5-chloroindole-3-carboxylic acid is O=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of 1-benzyl-5-chloroindole-3-carboxylic acid?
The InChIKey is WSQPSZUEBKYERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-12-6-7-15-13(8-12)14(16(19)20)10-18(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,20).
What are the key properties of 1-benzyl-5-chloroindole-3-carboxylic acid?
1-benzyl-5-chloroindole-3-carboxylic 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 1-benzyl-5-chloroindole-3-carboxylic acid is sourced from PubChem (CID 10565097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).