5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid

C15H18FNO4S — CID 18004885

IUPAC5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCS(=O)(=O)N1CC2(CCC(C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C15H18FNO4S/c1-22(20,21)17-9-15(6-4-10(5-7-15)14(18)19)12-8-11(16)2-3-13(12)17/h2-3,8,10H,4-7,9H2,1H3,(H,18,19)
InChIKeyUIFMQFMLDTWUII-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.12
Rot. Bonds2

About 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid

5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 18004885) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID18004885
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Name5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCS(=O)(=O)N1CC2(CCC(C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C15H18FNO4S/c1-22(20,21)17-9-15(6-4-10(5-7-15)14(18)19)12-8-11(16)2-3-13(12)17/h2-3,8,10H,4-7,9H2,1H3,(H,18,19)
InChIKeyUIFMQFMLDTWUII-UHFFFAOYSA-N
XLogP2.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45268715
4-(4-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45269576
2-[1-(3-Fluorophenyl)sulfonyl-2,3-dihydroindol-3-yl]acetic acid
CID 56806401
1-Methylsulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 79040939
3-[4-[(6-Fluoro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid
CID 53625885
6-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
CID 18004987
2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid
CID 58977967
5-fluoro-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 68391866
1-(4-Ethylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-3-carboxylic acid
CID 68392076
7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid
CID 68635121
2-(1-Butylsulfonyl-5-fluoro-2-methyl-2,3-dihydroindol-3-yl)acetic acid
CID 69806280
6-fluoro-1-methylsulfonylspiro[2H-indol-1-ium-3,1'-cyclohexane]-1-carboxylic acid
CID 69870971

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (CID 18004885) is 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is CS(=O)(=O)N1CC2(CCC(C(=O)O)CC2)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is UIFMQFMLDTWUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4S/c1-22(20,21)17-9-15(6-4-10(5-7-15)14(18)19)12-8-11(16)2-3-13(12)17/h2-3,8,10H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 18004885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).