4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid

C24H20ClFN2O5S — CID 175258504

IUPAC4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(F)NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CC3)cc1
InChIInChI=1S/C24H20ClFN2O5S/c25-19-2-1-3-20(14-19)34(32,33)28-11-10-16-8-9-18(13-21(16)28)23(29)27-22(26)12-15-4-6-17(7-5-15)24(30)31/h1-9,13-14,22H,10-12H2,(H,27,29)(H,30,31)
InChIKeyKIAZDJVQKIUIPD-UHFFFAOYSA-N
MW502.95 g/mol
LogP4.06
Rot. Bonds7

About 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid

4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid (PubChem CID 175258504) has the molecular formula C24H20ClFN2O5S and a molecular weight of 502.95 g/mol. Its IUPAC name is 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid
PubChem CID175258504
Molecular FormulaC24H20ClFN2O5S
Molecular Weight502.95 g/mol
Exact Mass502.08
IUPAC Name4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(F)NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CC3)cc1
InChIInChI=1S/C24H20ClFN2O5S/c25-19-2-1-3-20(14-19)34(32,33)28-11-10-16-8-9-18(13-21(16)28)23(29)27-22(26)12-15-4-6-17(7-5-15)24(30)31/h1-9,13-14,22H,10-12H2,(H,27,29)(H,30,31)
InChIKeyKIAZDJVQKIUIPD-UHFFFAOYSA-N
XLogP4.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic 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 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid?
The IUPAC name of 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid (CID 175258504) is 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid?
The canonical SMILES for 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid is O=C(O)c1ccc(CC(F)NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CC3)cc1.
What is the InChIKey of 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid?
The InChIKey is KIAZDJVQKIUIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O5S/c25-19-2-1-3-20(14-19)34(32,33)28-11-10-16-8-9-18(13-21(16)28)23(29)27-22(26)12-15-4-6-17(7-5-15)24(30)31/h1-9,13-14,22H,10-12H2,(H,27,29)(H,30,31).
What are the key properties of 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid?
4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid has a molecular weight of 502.95 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluoroethyl]benzoic acid is sourced from PubChem (CID 175258504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).