2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid

C20H20FN3O4S — CID 67529953

IUPAC2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid
SMILESCC(C(=O)O)n1c2c(c3cccnc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C20H20FN3O4S/c1-12(20(25)26)24-18-9-6-14(11-17(18)16-3-2-10-22-19(16)24)23-29(27,28)15-7-4-13(21)5-8-15/h2-5,7-8,10,12,14,23H,6,9,11H2,1H3,(H,25,26)
InChIKeyXXBYSUBFFNXVBX-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.66
Rot. Bonds5

About 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid

2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid (PubChem CID 67529953) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid
PubChem CID67529953
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid
SMILESCC(C(=O)O)n1c2c(c3cccnc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C20H20FN3O4S/c1-12(20(25)26)24-18-9-6-14(11-17(18)16-3-2-10-22-19(16)24)23-29(27,28)15-7-4-13(21)5-8-15/h2-5,7-8,10,12,14,23H,6,9,11H2,1H3,(H,25,26)
InChIKeyXXBYSUBFFNXVBX-UHFFFAOYSA-N
XLogP2.66
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid?
The IUPAC name of 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid (CID 67529953) is 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid.
What is the SMILES notation for 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid?
The canonical SMILES for 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid is CC(C(=O)O)n1c2c(c3cccnc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid?
The InChIKey is XXBYSUBFFNXVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-12(20(25)26)24-18-9-6-14(11-17(18)16-3-2-10-22-19(16)24)23-29(27,28)15-7-4-13(21)5-8-15/h2-5,7-8,10,12,14,23H,6,9,11H2,1H3,(H,25,26).
What are the key properties of 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid?
2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid has a molecular weight of 417.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]propanoic acid is sourced from PubChem (CID 67529953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).