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

C20H18ClF2NO3S — CID 18453597

IUPAC2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3ccc(SC(F)F)cc3)c2cc1Cl
InChIInChI=1S/C20H18ClF2NO3S/c1-11-14(8-19(25)26)15-7-18(27-2)16(21)9-17(15)24(11)10-12-3-5-13(6-4-12)28-20(22)23/h3-7,9,20H,8,10H2,1-2H3,(H,25,26)
InChIKeyRJZKJTMKGWVVIM-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.60
Rot. Bonds7

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

2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453597) has the molecular formula C20H18ClF2NO3S and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID18453597
Molecular FormulaC20H18ClF2NO3S
Molecular Weight425.88 g/mol
Exact Mass425.07
IUPAC Name2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3ccc(SC(F)F)cc3)c2cc1Cl
InChIInChI=1S/C20H18ClF2NO3S/c1-11-14(8-19(25)26)15-7-18(27-2)16(21)9-17(15)24(11)10-12-3-5-13(6-4-12)28-20(22)23/h3-7,9,20H,8,10H2,1-2H3,(H,25,26)
InChIKeyRJZKJTMKGWVVIM-UHFFFAOYSA-N
XLogP5.60
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.60
H-Bond Donors ≤ 51
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-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 18453597) is 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(Cc3ccc(SC(F)F)cc3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is RJZKJTMKGWVVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NO3S/c1-11-14(8-19(25)26)15-7-18(27-2)16(21)9-17(15)24(11)10-12-3-5-13(6-4-12)28-20(22)23/h3-7,9,20H,8,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 425.88 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 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-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).