1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid

C16H10Cl2FNO2 — CID 10427222

IUPAC1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(F)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2FNO2/c17-12-3-1-9(5-13(12)18)8-20-14-4-2-11(19)6-10(14)7-15(20)16(21)22/h1-7H,8H2,(H,21,22)
InChIKeyNRACHHMSSIVAQZ-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.83
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid (PubChem CID 10427222) has the molecular formula C16H10Cl2FNO2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid
PubChem CID10427222
Molecular FormulaC16H10Cl2FNO2
Molecular Weight338.17 g/mol
Exact Mass337.01
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(F)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2FNO2/c17-12-3-1-9(5-13(12)18)8-20-14-4-2-11(19)6-10(14)7-15(20)16(21)22/h1-7H,8H2,(H,21,22)
InChIKeyNRACHHMSSIVAQZ-UHFFFAOYSA-N
XLogP4.83
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Chloro-1-(4-chlorobenzyl)-3-(phenylthio)indole-2-carboxylic acid
CID 9954280
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
1-Phenyl-1H-Indole-2-Carboxylic Acid
CID 646116
5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
CID 662546
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
1-(2-Oxo-2-p-tolyl-ethyl)-1H-indole-2-carboxylic acid
CID 6489279
1-(3,4-Dichloro-benzyl)-5-nitro-1H-indole-2-carboxylic acid
CID 9885442
N-(3,4-Dichlorobenzyl)-5-hydroxyindole-2-carboxylic acid
CID 9949615
N-(3,4-dichlorobenzyl)indole-2-carboxylic acid
CID 15290299
1-(3-chloro-2-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892200
4-Amino-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 22310883

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid (CID 10427222) is 1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid is O=C(O)c1cc2cc(F)ccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid?
The InChIKey is NRACHHMSSIVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2FNO2/c17-12-3-1-9(5-13(12)18)8-20-14-4-2-11(19)6-10(14)7-15(20)16(21)22/h1-7H,8H2,(H,21,22).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-5-fluoroindole-2-carboxylic acid has a molecular weight of 338.17 g/mol, XLogP of 4.83, 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]-5-fluoroindole-2-carboxylic acid is sourced from PubChem (CID 10427222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).