2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid

C20H20FN3O4S — CID 46852052

IUPAC2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid
SMILESCN(C1CCc2c(CC(=O)O)c3cccnn3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-7-4-13(21)5-8-15)14-6-9-16-17(12-20(25)26)18-3-2-10-22-24(18)19(16)11-14/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,25,26)
InChIKeyICMVHDWDYCYERS-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.28
Rot. Bonds5

About 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid

2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid (PubChem CID 46852052) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid
PubChem CID46852052
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid
SMILESCN(C1CCc2c(CC(=O)O)c3cccnn3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-7-4-13(21)5-8-15)14-6-9-16-17(12-20(25)26)18-3-2-10-22-24(18)19(16)11-14/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,25,26)
InChIKeyICMVHDWDYCYERS-UHFFFAOYSA-N
XLogP2.28
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid?
The IUPAC name of 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid (CID 46852052) is 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid?
The canonical SMILES for 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid is CN(C1CCc2c(CC(=O)O)c3cccnn3c2C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid?
The InChIKey is ICMVHDWDYCYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-7-4-13(21)5-8-15)14-6-9-16-17(12-20(25)26)18-3-2-10-22-24(18)19(16)11-14/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid?
2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid has a molecular weight of 417.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid is sourced from PubChem (CID 46852052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).