1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

C16H11Cl2NO2 — CID 15290299

IUPAC1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2NO2/c17-12-6-5-10(7-13(12)18)9-19-14-4-2-1-3-11(14)8-15(19)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyDMYKGVVMHICOSW-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.69
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 15290299) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID15290299
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2NO2/c17-12-6-5-10(7-13(12)18)9-19-14-4-2-1-3-11(14)8-15(19)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyDMYKGVVMHICOSW-UHFFFAOYSA-N
XLogP4.69
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Chloro-1H-indole-2-carboxylic acid
CID 82693
5-Chloro-1-(4-chlorobenzyl)-3-(phenylthio)indole-2-carboxylic acid
CID 9954280
6-Chloro-1H-indole-2-carboxylic acid
CID 85584
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
1-Phenyl-1H-Indole-2-Carboxylic Acid
CID 646116
Mdl-105519
CID 6603913
5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
CID 662546
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
7-Chloro-1H-indole-2-carboxylic acid
CID 120087
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
[3H]Mdl105519
CID 4023
3-{(E)-[(2-chlorobenzyl)imino]methyl}-1H-indole-2-carboxylic acid
CID 5086686

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (CID 15290299) is 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is DMYKGVVMHICOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c17-12-6-5-10(7-13(12)18)9-19-14-4-2-1-3-11(14)8-15(19)16(20)21/h1-8H,9H2,(H,20,21).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 320.18 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 15290299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).