(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one

C27H26FNO3S — CID 172635613

IUPAC(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2[C@@]12Cc1ccc(F)cc1C2=O
InChIInChI=1S/C27H26FNO3S/c1-17-27(16-18-9-12-20(28)15-22(18)25(27)30)23-7-5-6-8-24(23)29(17)33(31,32)21-13-10-19(11-14-21)26(2,3)4/h5-15,17H,16H2,1-4H3/t17-,27+/m0/s1
InChIKeyLNUOSIXKIAVAPG-CBZJRKILSA-N
MW463.57 g/mol
LogP5.40
Rot. Bonds2

About (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one

(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one (PubChem CID 172635613) has the molecular formula C27H26FNO3S and a molecular weight of 463.57 g/mol. Its IUPAC name is (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one
PubChem CID172635613
Molecular FormulaC27H26FNO3S
Molecular Weight463.57 g/mol
Exact Mass463.16
IUPAC Name(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2[C@@]12Cc1ccc(F)cc1C2=O
InChIInChI=1S/C27H26FNO3S/c1-17-27(16-18-9-12-20(28)15-22(18)25(27)30)23-7-5-6-8-24(23)29(17)33(31,32)21-13-10-19(11-14-21)26(2,3)4/h5-15,17H,16H2,1-4H3/t17-,27+/m0/s1
InChIKeyLNUOSIXKIAVAPG-CBZJRKILSA-N
XLogP5.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one with MolForge

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Related Compounds

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CID 141508317
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[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
CID 134960376
(4-fluorophenyl)-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The IUPAC name of (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one (CID 172635613) is (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one.
What is the SMILES notation for (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The canonical SMILES for (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one is C[C@@H]1N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2[C@@]12Cc1ccc(F)cc1C2=O.
What is the InChIKey of (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The InChIKey is LNUOSIXKIAVAPG-CBZJRKILSA-N. The full InChI is InChI=1S/C27H26FNO3S/c1-17-27(16-18-9-12-20(28)15-22(18)25(27)30)23-7-5-6-8-24(23)29(17)33(31,32)21-13-10-19(11-14-21)26(2,3)4/h5-15,17H,16H2,1-4H3/t17-,27+/m0/s1.
What are the key properties of (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one has a molecular weight of 463.57 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one is sourced from PubChem (CID 172635613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).