7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid

C28H18ClF3N4O4 — CID 164515556

IUPAC7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc2c(C(=O)O)c[nH]c12
InChIInChI=1S/C28H18ClF3N4O4/c1-14-35-22-10-16(28(30,31)32)9-15(12-33)24(22)26(37)36(14)7-8-40-23-6-5-17(29)11-20(23)18-3-2-4-19-21(27(38)39)13-34-25(18)19/h2-6,9-11,13,34H,7-8H2,1H3,(H,38,39)
InChIKeyLKGBERMMQVNOPH-UHFFFAOYSA-N
MW566.92 g/mol
LogP6.17
Rot. Bonds6

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 164515556) has the molecular formula C28H18ClF3N4O4 and a molecular weight of 566.92 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid
PubChem CID164515556
Molecular FormulaC28H18ClF3N4O4
Molecular Weight566.92 g/mol
Exact Mass566.10
IUPAC Name7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc2c(C(=O)O)c[nH]c12
InChIInChI=1S/C28H18ClF3N4O4/c1-14-35-22-10-16(28(30,31)32)9-15(12-33)24(22)26(37)36(14)7-8-40-23-6-5-17(29)11-20(23)18-3-2-4-19-21(27(38)39)13-34-25(18)19/h2-6,9-11,13,34H,7-8H2,1H3,(H,38,39)
InChIKeyLKGBERMMQVNOPH-UHFFFAOYSA-N
XLogP6.17
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid (CID 164515556) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc2c(C(=O)O)c[nH]c12.
What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is LKGBERMMQVNOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O4/c1-14-35-22-10-16(28(30,31)32)9-15(12-33)24(22)26(37)36(14)7-8-40-23-6-5-17(29)11-20(23)18-3-2-4-19-21(27(38)39)13-34-25(18)19/h2-6,9-11,13,34H,7-8H2,1H3,(H,38,39).
What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid?
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 566.92 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 164515556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).