4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid

C30H23F3N2O6S — CID 69210803

IUPAC4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c(F)c1
InChIInChI=1S/C30H23F3N2O6S/c31-21-8-11-23(24(32)17-21)18-5-9-22(10-6-18)42(39,40)35-26-4-2-1-3-19(26)16-27(35)29(36)34-13-14-41-28-12-7-20(30(37)38)15-25(28)33/h1-12,15,17,27H,13-14,16H2,(H,34,36)(H,37,38)/t27-/m0/s1
InChIKeyXDGVKVBSLACJDB-MHZLTWQESA-N
MW596.58 g/mol
LogP4.78
Rot. Bonds9

About 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid

4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid (PubChem CID 69210803) has the molecular formula C30H23F3N2O6S and a molecular weight of 596.58 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid
PubChem CID69210803
Molecular FormulaC30H23F3N2O6S
Molecular Weight596.58 g/mol
Exact Mass596.12
IUPAC Name4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c(F)c1
InChIInChI=1S/C30H23F3N2O6S/c31-21-8-11-23(24(32)17-21)18-5-9-22(10-6-18)42(39,40)35-26-4-2-1-3-19(26)16-27(35)29(36)34-13-14-41-28-12-7-20(30(37)38)15-25(28)33/h1-12,15,17,27H,13-14,16H2,(H,34,36)(H,37,38)/t27-/m0/s1
InChIKeyXDGVKVBSLACJDB-MHZLTWQESA-N
XLogP4.78
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid (CID 69210803) is 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid is O=C(O)c1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c(F)c1.
What is the InChIKey of 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid?
The InChIKey is XDGVKVBSLACJDB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H23F3N2O6S/c31-21-8-11-23(24(32)17-21)18-5-9-22(10-6-18)42(39,40)35-26-4-2-1-3-19(26)16-27(35)29(36)34-13-14-41-28-12-7-20(30(37)38)15-25(28)33/h1-12,15,17,27H,13-14,16H2,(H,34,36)(H,37,38)/t27-/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid?
4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid has a molecular weight of 596.58 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 69210803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).