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

C31H26F2N2O6S — CID 69208607

IUPAC2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid
SMILESCc1cc(F)ccc1-c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCCOc2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C31H26F2N2O6S/c1-19-16-22(32)8-12-25(19)20-6-10-24(11-7-20)42(39,40)35-28-5-3-2-4-21(28)17-29(35)30(36)34-14-15-41-23-9-13-26(31(37)38)27(33)18-23/h2-13,16,18,29H,14-15,17H2,1H3,(H,34,36)(H,37,38)/t29-/m0/s1
InChIKeyDBCSSMKWWTXNHT-LJAQVGFWSA-N
MW592.62 g/mol
LogP4.95
Rot. Bonds9

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

2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 69208607) has the molecular formula C31H26F2N2O6S and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid
PubChem CID69208607
Molecular FormulaC31H26F2N2O6S
Molecular Weight592.62 g/mol
Exact Mass592.15
IUPAC Name2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid
SMILESCc1cc(F)ccc1-c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCCOc2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C31H26F2N2O6S/c1-19-16-22(32)8-12-25(19)20-6-10-24(11-7-20)42(39,40)35-28-5-3-2-4-21(28)17-29(35)30(36)34-14-15-41-23-9-13-26(31(37)38)27(33)18-23/h2-13,16,18,29H,14-15,17H2,1H3,(H,34,36)(H,37,38)/t29-/m0/s1
InChIKeyDBCSSMKWWTXNHT-LJAQVGFWSA-N
XLogP4.95
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 54.95
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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Related Compounds

methyl 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoate
CID 69214769
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]-3,5-dimethylbenzoate
CID 69212550
3-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid
CID 69213452
methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate
CID 69213998
methyl 4-[2-[[(2S)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-3-methylbenzoate
CID 69208468
2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
CID 69212217
2-[4-[2-[[(2S)-1-[4-(2-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
CID 69208715
methyl 2-[2-methyl-4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate
CID 69213793
2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
CID 69208567
4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid
CID 69208740
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide
CID 66846144

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid (CID 69208607) is 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid is Cc1cc(F)ccc1-c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCCOc2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid?
The InChIKey is DBCSSMKWWTXNHT-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H26F2N2O6S/c1-19-16-22(32)8-12-25(19)20-6-10-24(11-7-20)42(39,40)35-28-5-3-2-4-21(28)17-29(35)30(36)34-14-15-41-23-9-13-26(31(37)38)27(33)18-23/h2-13,16,18,29H,14-15,17H2,1H3,(H,34,36)(H,37,38)/t29-/m0/s1.
What are the key properties of 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid?
2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 592.62 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[[(2S)-1-[4-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 69208607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).