3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene

C20H15NO3S — CID 57161199

IUPAC3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene
SMILESC#CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H15NO3S/c1-4-17-13(2)19(11-14-5-8-16(9-6-14)25(3)24)18-10-7-15(21(22)23)12-20(17)18/h1,5-12H,2-3H3
InChIKeyRYGKHHJBFMHGDF-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.29
Rot. Bonds3

About 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene

3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene (PubChem CID 57161199) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene.

Molecular Properties

Compound Name3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene
PubChem CID57161199
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene
SMILESC#CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H15NO3S/c1-4-17-13(2)19(11-14-5-8-16(9-6-14)25(3)24)18-10-7-15(21(22)23)12-20(17)18/h1,5-12H,2-3H3
InChIKeyRYGKHHJBFMHGDF-UHFFFAOYSA-N
XLogP4.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile
CID 57117064
2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 54424091
CID 174051324
CID 174051324
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 138690919
N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline
CID 54431747
(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene
CID 102122057
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714
2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene
CID 4650397
[2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 68924080
1-ethynyl-2-methyl-4-nitrobenzene
CID 15775052
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene?
The IUPAC name of 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene (CID 57161199) is 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene.
What is the SMILES notation for 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene?
The canonical SMILES for 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene is C#CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene?
The InChIKey is RYGKHHJBFMHGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3S/c1-4-17-13(2)19(11-14-5-8-16(9-6-14)25(3)24)18-10-7-15(21(22)23)12-20(17)18/h1,5-12H,2-3H3.
What are the key properties of 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene?
3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene has a molecular weight of 349.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]-5-nitroindene is sourced from PubChem (CID 57161199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).