1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]

C22H24FNO3S — CID 170540874

IUPAC1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]
SMILESCC1(C)COc2ccc(S(=O)(=O)N3CC4(CCCC4)c4c(F)cccc43)cc21
InChIInChI=1S/C22H24FNO3S/c1-21(2)14-27-19-9-8-15(12-16(19)21)28(25,26)24-13-22(10-3-4-11-22)20-17(23)6-5-7-18(20)24/h5-9,12H,3-4,10-11,13-14H2,1-2H3
InChIKeyXCMKGXBKBCCIPN-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.52
Rot. Bonds2

About 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]

1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane] (PubChem CID 170540874) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane].

Molecular Properties

Compound Name1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]
PubChem CID170540874
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]
SMILESCC1(C)COc2ccc(S(=O)(=O)N3CC4(CCCC4)c4c(F)cccc43)cc21
InChIInChI=1S/C22H24FNO3S/c1-21(2)14-27-19-9-8-15(12-16(19)21)28(25,26)24-13-22(10-3-4-11-22)20-17(23)6-5-7-18(20)24/h5-9,12H,3-4,10-11,13-14H2,1-2H3
InChIKeyXCMKGXBKBCCIPN-UHFFFAOYSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane] with MolForge

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Related Compounds

1-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylsulfonylspiro[2H-indole-3,1'-cyclopentane]
CID 170540811
4-fluoro-1-(3-methylpiperidin-1-yl)sulfonylspiro[2H-indole-3,1'-cyclobutane]
CID 102558277
1-[3-(2,2-difluorocyclopropyl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclopentane]
CID 170540780
(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 166192011
4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
CID 156504020
1-[4-(2-methoxypropan-2-yl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclopentane]
CID 170540669
1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclohexane]
CID 174158811
7-fluoro-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonylspiro[2H-indole-3,1'-cyclopentane]
CID 167859735
(2-bromo-3-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294068
1-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)ethanone
CID 127270027
2-amino-1-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)ethanone
CID 119312882
2-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)ethanesulfonyl fluoride
CID 154787429

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]?
The IUPAC name of 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane] (CID 170540874) is 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane].
What is the SMILES notation for 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]?
The canonical SMILES for 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane] is CC1(C)COc2ccc(S(=O)(=O)N3CC4(CCCC4)c4c(F)cccc43)cc21.
What is the InChIKey of 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]?
The InChIKey is XCMKGXBKBCCIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-21(2)14-27-19-9-8-15(12-16(19)21)28(25,26)24-13-22(10-3-4-11-22)20-17(23)6-5-7-18(20)24/h5-9,12H,3-4,10-11,13-14H2,1-2H3.
What are the key properties of 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]?
1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane] has a molecular weight of 401.50 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane] is sourced from PubChem (CID 170540874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).