1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid

C25H14ClF4NO5 — CID 90042501

IUPAC1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid
SMILESCOC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)O)ccc23)c(F)c1
InChIInChI=1S/C25H14ClF4NO5/c1-36-24(35)13-6-7-14(19(27)9-13)16-11-31(20-10-12(23(33)34)5-8-15(16)20)22(32)21-17(25(28,29)30)3-2-4-18(21)26/h2-11H,1H3,(H,33,34)
InChIKeyVBSZEQPRLQLPOF-UHFFFAOYSA-N
MW519.83 g/mol
LogP6.29
Rot. Bonds4

About 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid

1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid (PubChem CID 90042501) has the molecular formula C25H14ClF4NO5 and a molecular weight of 519.83 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid
PubChem CID90042501
Molecular FormulaC25H14ClF4NO5
Molecular Weight519.83 g/mol
Exact Mass519.05
IUPAC Name1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid
SMILESCOC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)O)ccc23)c(F)c1
InChIInChI=1S/C25H14ClF4NO5/c1-36-24(35)13-6-7-14(19(27)9-13)16-11-31(20-10-12(23(33)34)5-8-15(16)20)22(32)21-17(25(28,29)30)3-2-4-18(21)26/h2-11H,1H3,(H,33,34)
InChIKeyVBSZEQPRLQLPOF-UHFFFAOYSA-N
XLogP6.29
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.83
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid (CID 90042501) is 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid is COC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)O)ccc23)c(F)c1.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid?
The InChIKey is VBSZEQPRLQLPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF4NO5/c1-36-24(35)13-6-7-14(19(27)9-13)16-11-31(20-10-12(23(33)34)5-8-15(16)20)22(32)21-17(25(28,29)30)3-2-4-18(21)26/h2-11H,1H3,(H,33,34).
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid?
1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid has a molecular weight of 519.83 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 90042501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).