1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid

C16H10Cl2FNO2 — CID 22310929

IUPAC1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(F)c2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2FNO2/c17-11-5-4-9(6-12(11)18)8-20-14(16(21)22)7-10-2-1-3-13(19)15(10)20/h1-7H,8H2,(H,21,22)
InChIKeyBFIFONQPMYJRRC-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.83
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid (PubChem CID 22310929) has the molecular formula C16H10Cl2FNO2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid
PubChem CID22310929
Molecular FormulaC16H10Cl2FNO2
Molecular Weight338.17 g/mol
Exact Mass337.01
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(F)c2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2FNO2/c17-11-5-4-9(6-12(11)18)8-20-14(16(21)22)7-10-2-1-3-13(19)15(10)20/h1-7H,8H2,(H,21,22)
InChIKeyBFIFONQPMYJRRC-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid (CID 22310929) is 1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid is O=C(O)c1cc2cccc(F)c2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid?
The InChIKey is BFIFONQPMYJRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2FNO2/c17-11-5-4-9(6-12(11)18)8-20-14(16(21)22)7-10-2-1-3-13(19)15(10)20/h1-7H,8H2,(H,21,22).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-7-fluoroindole-2-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-7-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]-7-fluoroindole-2-carboxylic acid is sourced from PubChem (CID 22310929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).