2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

C19H14ClF2NO4S — CID 11510144

IUPAC2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C19H14ClF2NO4S/c1-9-12(7-17(25)26)13-6-16(24)14(20)8-15(13)23(9)18(27)10-2-4-11(5-3-10)28-19(21)22/h2-6,8,19,24H,7H2,1H3,(H,25,26)
InChIKeyPDRMTTXXVYWBHQ-UHFFFAOYSA-N
MW425.84 g/mol
LogP4.94
Rot. Bonds5

About 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 11510144) has the molecular formula C19H14ClF2NO4S and a molecular weight of 425.84 g/mol. Its IUPAC name is 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID11510144
Molecular FormulaC19H14ClF2NO4S
Molecular Weight425.84 g/mol
Exact Mass425.03
IUPAC Name2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C19H14ClF2NO4S/c1-9-12(7-17(25)26)13-6-16(24)14(20)8-15(13)23(9)18(27)10-2-4-11(5-3-10)28-19(21)22/h2-6,8,19,24H,7H2,1H3,(H,25,26)
InChIKeyPDRMTTXXVYWBHQ-UHFFFAOYSA-N
XLogP4.94
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 11510144) is 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is PDRMTTXXVYWBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NO4S/c1-9-12(7-17(25)26)13-6-16(24)14(20)8-15(13)23(9)18(27)10-2-4-11(5-3-10)28-19(21)22/h2-6,8,19,24H,7H2,1H3,(H,25,26).
What are the key properties of 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 425.84 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[4-(difluoromethylsulfanyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11510144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).