2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid

C21H18F4N2O4S — CID 138662366

IUPAC2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2cc3c(cc2F)S(=O)(=O)N(C)CC3(F)F)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H18F4N2O4S/c1-11-14(15-7-13(22)3-4-18(15)27(11)9-20(28)29)5-12-6-16-19(8-17(12)23)32(30,31)26(2)10-21(16,24)25/h3-4,6-8H,5,9-10H2,1-2H3,(H,28,29)
InChIKeyMUOIOJDITXHJJW-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.63
Rot. Bonds4

About 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid (PubChem CID 138662366) has the molecular formula C21H18F4N2O4S and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid
PubChem CID138662366
Molecular FormulaC21H18F4N2O4S
Molecular Weight470.44 g/mol
Exact Mass470.09
IUPAC Name2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2cc3c(cc2F)S(=O)(=O)N(C)CC3(F)F)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H18F4N2O4S/c1-11-14(15-7-13(22)3-4-18(15)27(11)9-20(28)29)5-12-6-16-19(8-17(12)23)32(30,31)26(2)10-21(16,24)25/h3-4,6-8H,5,9-10H2,1-2H3,(H,28,29)
InChIKeyMUOIOJDITXHJJW-UHFFFAOYSA-N
XLogP3.63
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.63
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-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid (CID 138662366) is 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2cc3c(cc2F)S(=O)(=O)N(C)CC3(F)F)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid?
The InChIKey is MUOIOJDITXHJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4S/c1-11-14(15-7-13(22)3-4-18(15)27(11)9-20(28)29)5-12-6-16-19(8-17(12)23)32(30,31)26(2)10-21(16,24)25/h3-4,6-8H,5,9-10H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 470.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-6-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 138662366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).