7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

C22H18ClFN2O4S2 — CID 166140168

IUPAC7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(c1cnc(Cl)s1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C22H18ClFN2O4S2/c1-11(17-9-25-22(23)31-17)14-4-3-5-15-18(20(21(27)28)26-19(14)15)12-6-7-13(16(24)8-12)10-32(2,29)30/h3-9,11,26H,10H2,1-2H3,(H,27,28)
InChIKeyCJAGSUXHOCKWOT-UHFFFAOYSA-N
MW492.98 g/mol
LogP5.48
Rot. Bonds6

About 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 166140168) has the molecular formula C22H18ClFN2O4S2 and a molecular weight of 492.98 g/mol. Its IUPAC name is 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID166140168
Molecular FormulaC22H18ClFN2O4S2
Molecular Weight492.98 g/mol
Exact Mass492.04
IUPAC Name7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(c1cnc(Cl)s1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C22H18ClFN2O4S2/c1-11(17-9-25-22(23)31-17)14-4-3-5-15-18(20(21(27)28)26-19(14)15)12-6-7-13(16(24)8-12)10-32(2,29)30/h3-9,11,26H,10H2,1-2H3,(H,27,28)
InChIKeyCJAGSUXHOCKWOT-UHFFFAOYSA-N
XLogP5.48
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 166140168) is 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is CC(c1cnc(Cl)s1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is CJAGSUXHOCKWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4S2/c1-11(17-9-25-22(23)31-17)14-4-3-5-15-18(20(21(27)28)26-19(14)15)12-6-7-13(16(24)8-12)10-32(2,29)30/h3-9,11,26H,10H2,1-2H3,(H,27,28).
What are the key properties of 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 492.98 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).