4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid

C18H16FNO4S — CID 126780461

IUPAC4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid
SMILESCc1cc(F)c(S(=O)(=O)N2CC3(CC3)c3ccccc32)cc1C(=O)O
InChIInChI=1S/C18H16FNO4S/c1-11-8-14(19)16(9-12(11)17(21)22)25(23,24)20-10-18(6-7-18)13-4-2-3-5-15(13)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)
InChIKeyWCQACDAOUFCKDT-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.07
Rot. Bonds3

About 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid

4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid (PubChem CID 126780461) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid
PubChem CID126780461
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid
SMILESCc1cc(F)c(S(=O)(=O)N2CC3(CC3)c3ccccc32)cc1C(=O)O
InChIInChI=1S/C18H16FNO4S/c1-11-8-14(19)16(9-12(11)17(21)22)25(23,24)20-10-18(6-7-18)13-4-2-3-5-15(13)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)
InChIKeyWCQACDAOUFCKDT-UHFFFAOYSA-N
XLogP3.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylfuran-2-carboxylic acid
CID 91643764
1-(trifluoromethylsulfonyl)spiro[2H-indole-3,1'-cyclopropane]
CID 102449182
1-[(2-fluoro-4-methylphenyl)methylsulfonyl]spiro[2H-indole-3,1'-cyclopentane]
CID 170540676
2,4-dichloro-6-spiro[2H-indole-3,4'-oxane]-1-ylsulfonylphenol
CID 146604362
5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
CID 117383281
1'-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
CID 175853428
[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 170540681
1-[4-(2-methoxypropan-2-yl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclopentane]
CID 170540669
N-phenyl-1-sulfamoylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 18005010
(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742354
1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclohexane]
CID 174158811
2-methyl-3-oxo-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropanoic acid
CID 122065639

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid?
The IUPAC name of 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid (CID 126780461) is 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid is Cc1cc(F)c(S(=O)(=O)N2CC3(CC3)c3ccccc32)cc1C(=O)O.
What is the InChIKey of 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid?
The InChIKey is WCQACDAOUFCKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-11-8-14(19)16(9-12(11)17(21)22)25(23,24)20-10-18(6-7-18)13-4-2-3-5-15(13)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,22).
What are the key properties of 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid?
4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid has a molecular weight of 361.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-spiro[2H-indole-3,1'-cyclopropane]-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 126780461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).