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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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).