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

C17H10Cl2F3NO2 — CID 22310896

IUPAC1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl2F3NO2/c18-12-3-1-9(5-13(12)19)8-23-14-4-2-11(17(20,21)22)6-10(14)7-15(23)16(24)25/h1-7H,8H2,(H,24,25)
InChIKeyDQKTXPJNUGHTLY-UHFFFAOYSA-N
MW388.17 g/mol
LogP5.71
Rot. Bonds3

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

1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 22310896) has the molecular formula C17H10Cl2F3NO2 and a molecular weight of 388.17 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID22310896
Molecular FormulaC17H10Cl2F3NO2
Molecular Weight388.17 g/mol
Exact Mass387.00
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl2F3NO2/c18-12-3-1-9(5-13(12)19)8-23-14-4-2-11(17(20,21)22)6-10(14)7-15(23)16(24)25/h1-7H,8H2,(H,24,25)
InChIKeyDQKTXPJNUGHTLY-UHFFFAOYSA-N
XLogP5.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.17
LogP ≤ 55.71
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]-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 22310896) is 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1cc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is DQKTXPJNUGHTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3NO2/c18-12-3-1-9(5-13(12)19)8-23-14-4-2-11(17(20,21)22)6-10(14)7-15(23)16(24)25/h1-7H,8H2,(H,24,25).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 388.17 g/mol, XLogP of 5.71, 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-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 22310896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).