ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

C20H24FNO4S — CID 143414474

IUPACethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESC=CS/C(=C\CC)C(=O)n1c(C)c(CC(=O)O)c2c(F)c(O)ccc21.CC
InChIInChI=1S/C18H18FNO4S.C2H6/c1-4-6-14(25-5-2)18(24)20-10(3)11(9-15(22)23)16-12(20)7-8-13(21)17(16)19;1-2/h5-8,21H,2,4,9H2,1,3H3,(H,22,23);1-2H3/b14-6-;
InChIKeySODKJFUKQZUSIO-WQMRFYCQSA-N
MW393.48 g/mol
LogP5.26
Rot. Bonds6

About ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 143414474) has the molecular formula C20H24FNO4S and a molecular weight of 393.48 g/mol. Its IUPAC name is ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID143414474
Molecular FormulaC20H24FNO4S
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Nameethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESC=CS/C(=C\CC)C(=O)n1c(C)c(CC(=O)O)c2c(F)c(O)ccc21.CC
InChIInChI=1S/C18H18FNO4S.C2H6/c1-4-6-14(25-5-2)18(24)20-10(3)11(9-15(22)23)16-12(20)7-8-13(21)17(16)19;1-2/h5-8,21H,2,4,9H2,1,3H3,(H,22,23);1-2H3/b14-6-;
InChIKeySODKJFUKQZUSIO-WQMRFYCQSA-N
XLogP5.26
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(cyclopentanecarbonyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 67244825
2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 67243879
2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid
CID 143038233
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91390826
2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid
CID 87854182
N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485210
N-butyl-2-[1-(3,4-dichlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485132
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 87854993
2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 59029135
2-[4-fluoro-5-methoxy-2-methyl-1-(5-methylthiophene-2-carbonyl)indol-3-yl]acetic acid
CID 67244452
3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 69487316

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 143414474) is ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is C=CS/C(=C\CC)C(=O)n1c(C)c(CC(=O)O)c2c(F)c(O)ccc21.CC.
What is the InChIKey of ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is SODKJFUKQZUSIO-WQMRFYCQSA-N. The full InChI is InChI=1S/C18H18FNO4S.C2H6/c1-4-6-14(25-5-2)18(24)20-10(3)11(9-15(22)23)16-12(20)7-8-13(21)17(16)19;1-2/h5-8,21H,2,4,9H2,1,3H3,(H,22,23);1-2H3/b14-6-;.
What are the key properties of ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 393.48 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 143414474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).