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

C21H22FN3O4S — CID 67997629

IUPAC3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid
SMILESCN(C1CCc2c(c3cnccc3n2CCC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O4S/c1-24(30(28,29)16-5-2-14(22)3-6-16)15-4-7-19-17(12-15)18-13-23-10-8-20(18)25(19)11-9-21(26)27/h2-3,5-6,8,10,13,15H,4,7,9,11-12H2,1H3,(H,26,27)
InChIKeyPKZKNXDNSCHTBU-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.83
Rot. Bonds6

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

3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid (PubChem CID 67997629) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid
PubChem CID67997629
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid
SMILESCN(C1CCc2c(c3cnccc3n2CCC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O4S/c1-24(30(28,29)16-5-2-14(22)3-6-16)15-4-7-19-17(12-15)18-13-23-10-8-20(18)25(19)11-9-21(26)27/h2-3,5-6,8,10,13,15H,4,7,9,11-12H2,1H3,(H,26,27)
InChIKeyPKZKNXDNSCHTBU-UHFFFAOYSA-N
XLogP2.83
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid?
The IUPAC name of 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid (CID 67997629) is 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid?
The canonical SMILES for 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid is CN(C1CCc2c(c3cnccc3n2CCC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid?
The InChIKey is PKZKNXDNSCHTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-24(30(28,29)16-5-2-14(22)3-6-16)15-4-7-19-17(12-15)18-13-23-10-8-20(18)25(19)11-9-21(26)27/h2-3,5-6,8,10,13,15H,4,7,9,11-12H2,1H3,(H,26,27).
What are the key properties of 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid?
3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid is sourced from PubChem (CID 67997629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).