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

C19H16ClF2NO3S — CID 18453596

IUPAC2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H16ClF2NO3S/c1-10-13(7-18(25)26)14-6-17(24)15(20)8-16(14)23(10)9-11-2-4-12(5-3-11)27-19(21)22/h2-6,8,19,24H,7,9H2,1H3,(H,25,26)
InChIKeyOMTRVKYXBNIGLS-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.30
Rot. Bonds6

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

2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453596) has the molecular formula C19H16ClF2NO3S and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453596
Molecular FormulaC19H16ClF2NO3S
Molecular Weight411.86 g/mol
Exact Mass411.05
IUPAC Name2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H16ClF2NO3S/c1-10-13(7-18(25)26)14-6-17(24)15(20)8-16(14)23(10)9-11-2-4-12(5-3-11)27-19(21)22/h2-6,8,19,24H,7,9H2,1H3,(H,25,26)
InChIKeyOMTRVKYXBNIGLS-UHFFFAOYSA-N
XLogP5.30
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453596) is 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is OMTRVKYXBNIGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO3S/c1-10-13(7-18(25)26)14-6-17(24)15(20)8-16(14)23(10)9-11-2-4-12(5-3-11)27-19(21)22/h2-6,8,19,24H,7,9H2,1H3,(H,25,26).
What are the key properties of 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 411.86 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).