(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one

C27H25ClFNO3S — CID 172635614

IUPAC(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-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)c2ccc(Cl)cc2[C@@]12Cc1ccc(F)cc1C2=O
InChIInChI=1S/C27H25ClFNO3S/c1-16-27(15-17-5-9-20(29)14-22(17)25(27)31)23-13-19(28)8-12-24(23)30(16)34(32,33)21-10-6-18(7-11-21)26(2,3)4/h5-14,16H,15H2,1-4H3/t16-,27+/m0/s1
InChIKeyAMGMOHNOQQIOHB-RKOGDMNLSA-N
MW498.02 g/mol
LogP6.05
Rot. Bonds2

About (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one

(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one (PubChem CID 172635614) has the molecular formula C27H25ClFNO3S and a molecular weight of 498.02 g/mol. Its IUPAC name is (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one
PubChem CID172635614
Molecular FormulaC27H25ClFNO3S
Molecular Weight498.02 g/mol
Exact Mass497.12
IUPAC Name(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-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)c2ccc(Cl)cc2[C@@]12Cc1ccc(F)cc1C2=O
InChIInChI=1S/C27H25ClFNO3S/c1-16-27(15-17-5-9-20(29)14-22(17)25(27)31)23-13-19(28)8-12-24(23)30(16)34(32,33)21-10-6-18(7-11-21)26(2,3)4/h5-14,16H,15H2,1-4H3/t16-,27+/m0/s1
InChIKeyAMGMOHNOQQIOHB-RKOGDMNLSA-N
XLogP6.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.02
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3R)-5-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
CID 134960379
5'-chloro-5-fluoro-2'-methylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635597
5'-chloro-4-fluoro-2'-methylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635599
4-fluoro-2'-methyl-1'-tosylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635612
1'-((4-(tert-butyl)phenyl)sulfonyl)-6-fluoro-2'-methylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635613
2'-methyl-1'-((4-(trifluoromethyl)phenyl)sulfonyl)spiro[indene-2,3'-indolin]-1(3H)-one
CID 172635615
1'-((3,5-difluorophenyl)sulfonyl)-6-fluoro-2'-methylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635617
1'-((2-chloro-4-fluorophenyl)sulfonyl)-6-fluoro-2'-methylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635618
1'-((3-fluoro-4-methylphenyl)sulfonyl)-2'-methylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635619
N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide
CID 174497005
5-chloro-7-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-indole-3-carbaldehyde
CID 175776588
(4-chlorophenyl)((2R,3R)-1-tosyl-3-vinylindolin-2-yl)methanone
CID 77906496

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The IUPAC name of (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one (CID 172635614) is (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-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-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The canonical SMILES for (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-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)c2ccc(Cl)cc2[C@@]12Cc1ccc(F)cc1C2=O.
What is the InChIKey of (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The InChIKey is AMGMOHNOQQIOHB-RKOGDMNLSA-N. The full InChI is InChI=1S/C27H25ClFNO3S/c1-16-27(15-17-5-9-20(29)14-22(17)25(27)31)23-13-19(28)8-12-24(23)30(16)34(32,33)21-10-6-18(7-11-21)26(2,3)4/h5-14,16H,15H2,1-4H3/t16-,27+/m0/s1.
What are the key properties of (2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
(2S,3S)-1-(4-tert-butylphenyl)sulfonyl-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one has a molecular weight of 498.02 g/mol, XLogP of 6.05, 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-5-chloro-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one is sourced from PubChem (CID 172635614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).