3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid

C31H26F2N2O7S — CID 69213452

IUPAC3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid
SMILESCOc1cc(F)ccc1-c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCCOc2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C31H26F2N2O7S/c1-41-29-18-22(32)9-12-24(29)19-6-10-23(11-7-19)43(39,40)35-26-5-3-2-4-20(26)17-27(35)30(36)34-14-15-42-28-13-8-21(31(37)38)16-25(28)33/h2-13,16,18,27H,14-15,17H2,1H3,(H,34,36)(H,37,38)/t27-/m0/s1
InChIKeyPJMJIQFXBOKXRK-MHZLTWQESA-N
MW608.62 g/mol
LogP4.65
Rot. Bonds10

About 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid

3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 69213452) has the molecular formula C31H26F2N2O7S and a molecular weight of 608.62 g/mol. Its IUPAC name is 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid
PubChem CID69213452
Molecular FormulaC31H26F2N2O7S
Molecular Weight608.62 g/mol
Exact Mass608.14
IUPAC Name3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid
SMILESCOc1cc(F)ccc1-c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCCOc2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C31H26F2N2O7S/c1-41-29-18-22(32)9-12-24(29)19-6-10-23(11-7-19)43(39,40)35-26-5-3-2-4-20(26)17-27(35)30(36)34-14-15-42-28-13-8-21(31(37)38)16-25(28)33/h2-13,16,18,27H,14-15,17H2,1H3,(H,34,36)(H,37,38)/t27-/m0/s1
InChIKeyPJMJIQFXBOKXRK-MHZLTWQESA-N
XLogP4.65
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-fluorobenzoic acid
CID 69210803
methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-methylbenzoate
CID 69208468
methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3,5-dimethylbenzoate
CID 69212550
methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate
CID 69214769
2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid
CID 69208607
methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate
CID 69213998
methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
CID 69213858
propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate
CID 69213208
4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid
CID 69208740
2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
CID 69208715
2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
CID 69212217
4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid
CID 69213495

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid (CID 69213452) is 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid is COc1cc(F)ccc1-c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCCOc2ccc(C(=O)O)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid?
The InChIKey is PJMJIQFXBOKXRK-MHZLTWQESA-N. The full InChI is InChI=1S/C31H26F2N2O7S/c1-41-29-18-22(32)9-12-24(29)19-6-10-23(11-7-19)43(39,40)35-26-5-3-2-4-20(26)17-27(35)30(36)34-14-15-42-28-13-8-21(31(37)38)16-25(28)33/h2-13,16,18,27H,14-15,17H2,1H3,(H,34,36)(H,37,38)/t27-/m0/s1.
What are the key properties of 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid?
3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 608.62 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 69213452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).