1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid

C20H20FN3O5S — CID 170685667

IUPAC1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ccc3c(c2)cc(C(=O)O)n3-c2ccc(F)c(O)c2)CC1
InChIInChI=1S/C20H20FN3O5S/c1-30(28,29)23-8-6-22(7-9-23)14-3-5-17-13(10-14)11-18(20(26)27)24(17)15-2-4-16(21)19(25)12-15/h2-5,10-12,25H,6-9H2,1H3,(H,26,27)
InChIKeyFWIDKBQIOXHDTD-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.26
Rot. Bonds4

About 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid

1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid (PubChem CID 170685667) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid
PubChem CID170685667
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ccc3c(c2)cc(C(=O)O)n3-c2ccc(F)c(O)c2)CC1
InChIInChI=1S/C20H20FN3O5S/c1-30(28,29)23-8-6-22(7-9-23)14-3-5-17-13(10-14)11-18(20(26)27)24(17)15-2-4-16(21)19(25)12-15/h2-5,10-12,25H,6-9H2,1H3,(H,26,27)
InChIKeyFWIDKBQIOXHDTD-UHFFFAOYSA-N
XLogP2.26
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic 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 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid?
The IUPAC name of 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid (CID 170685667) is 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid is CS(=O)(=O)N1CCN(c2ccc3c(c2)cc(C(=O)O)n3-c2ccc(F)c(O)c2)CC1.
What is the InChIKey of 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid?
The InChIKey is FWIDKBQIOXHDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-30(28,29)23-8-6-22(7-9-23)14-3-5-17-13(10-14)11-18(20(26)27)24(17)15-2-4-16(21)19(25)12-15/h2-5,10-12,25H,6-9H2,1H3,(H,26,27).
What are the key properties of 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid?
1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid is sourced from PubChem (CID 170685667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).