3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

C23H21F2NO4S — CID 71063270

IUPAC3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CN(S(=O)(=O)C2=CC=CC(c3ccccc3F)C2)c2ccc(F)cc21
InChIInChI=1S/C23H21F2NO4S/c24-17-9-10-22-20(13-17)16(8-11-23(27)28)14-26(22)31(29,30)18-5-3-4-15(12-18)19-6-1-2-7-21(19)25/h1-7,9-10,13,15-16H,8,11-12,14H2,(H,27,28)/t15?,16-/m0/s1
InChIKeyQJPBDVNOPKYJLB-LYKKTTPLSA-N
MW445.49 g/mol
LogP4.69
Rot. Bonds6

About 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 71063270) has the molecular formula C23H21F2NO4S and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID71063270
Molecular FormulaC23H21F2NO4S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CN(S(=O)(=O)C2=CC=CC(c3ccccc3F)C2)c2ccc(F)cc21
InChIInChI=1S/C23H21F2NO4S/c24-17-9-10-22-20(13-17)16(8-11-23(27)28)14-26(22)31(29,30)18-5-3-4-15(12-18)19-6-1-2-7-21(19)25/h1-7,9-10,13,15-16H,8,11-12,14H2,(H,27,28)/t15?,16-/m0/s1
InChIKeyQJPBDVNOPKYJLB-LYKKTTPLSA-N
XLogP4.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[3-Fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
CID 155533208
2-[6-(3,5-Difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
CID 155554123
2-[1-(3-Cyanophenyl)sulfonyl-2,3-dihydroindol-3-yl]acetic acid
CID 56793538
2-[1-(4-Cyanophenyl)sulfonyl-2,3-dihydroindol-3-yl]acetic acid
CID 56793540
2-[1-(3-Fluorophenyl)sulfonyl-2,3-dihydroindol-3-yl]acetic acid
CID 56806401
3-[4-[(6-Fluoro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid
CID 53625885
5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
CID 18004885
6-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
CID 18004987
2-(2-Fluorophenyl)-2,3-dihydroindole-3-propionic acid
CID 19348372
2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613900
2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613945
2-(5-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
CID 59613966

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (CID 71063270) is 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is O=C(O)CC[C@H]1CN(S(=O)(=O)C2=CC=CC(c3ccccc3F)C2)c2ccc(F)cc21.
What is the InChIKey of 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is QJPBDVNOPKYJLB-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H21F2NO4S/c24-17-9-10-22-20(13-17)16(8-11-23(27)28)14-26(22)31(29,30)18-5-3-4-15(12-18)19-6-1-2-7-21(19)25/h1-7,9-10,13,15-16H,8,11-12,14H2,(H,27,28)/t15?,16-/m0/s1.
What are the key properties of 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 445.49 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-5-fluoro-1-[5-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 71063270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).