methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate

C23H23F2NO3S2 — CID 144774836

IUPACmethyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1F)C1(CCSCC1)C(C1CC1)N2S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23F2NO3S2/c1-29-22(27)17-8-9-18-19(20(17)25)23(10-12-30-13-11-23)21(14-2-3-14)26(18)31(28)16-6-4-15(24)5-7-16/h4-9,14,21H,2-3,10-13H2,1H3
InChIKeyNSCGVGJNQHGLLZ-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.84
Rot. Bonds4

About methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate

methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate (PubChem CID 144774836) has the molecular formula C23H23F2NO3S2 and a molecular weight of 463.57 g/mol. Its IUPAC name is methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate
PubChem CID144774836
Molecular FormulaC23H23F2NO3S2
Molecular Weight463.57 g/mol
Exact Mass463.11
IUPAC Namemethyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1F)C1(CCSCC1)C(C1CC1)N2S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23F2NO3S2/c1-29-22(27)17-8-9-18-19(20(17)25)23(10-12-30-13-11-23)21(14-2-3-14)26(18)31(28)16-6-4-15(24)5-7-16/h4-9,14,21H,2-3,10-13H2,1H3
InChIKeyNSCGVGJNQHGLLZ-UHFFFAOYSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate with MolForge

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Related Compounds

methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylate
CID 118146629
methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
CID 118897573
methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
CID 79841564
N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721559
methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate
CID 103577467
methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835282
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835271
methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate
CID 87395693
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702189
methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate
CID 79834485
methyl 4-amino-8-fluoro-3,4-dihydro-2H-chromene-7-carboxylate
CID 146014124
methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
CID 131550925

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate?
The IUPAC name of methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate (CID 144774836) is methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate.
What is the SMILES notation for methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate?
The canonical SMILES for methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate is COC(=O)c1ccc2c(c1F)C1(CCSCC1)C(C1CC1)N2S(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate?
The InChIKey is NSCGVGJNQHGLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3S2/c1-29-22(27)17-8-9-18-19(20(17)25)23(10-12-30-13-11-23)21(14-2-3-14)26(18)31(28)16-6-4-15(24)5-7-16/h4-9,14,21H,2-3,10-13H2,1H3.
What are the key properties of methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate?
methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-thiane]-5-carboxylate is sourced from PubChem (CID 144774836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).