1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid

C23H26FN3O2S — CID 145350168

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
SMILESCc1ccc(SN(C)C)cc1-c1c(C)n(C/C(F)=C/CN)c2ccc(C(=O)O)cc12
InChIInChI=1S/C23H26FN3O2S/c1-14-5-7-18(30-26(3)4)12-19(14)22-15(2)27(13-17(24)9-10-25)21-8-6-16(23(28)29)11-20(21)22/h5-9,11-12H,10,13,25H2,1-4H3,(H,28,29)/b17-9-
InChIKeyDIOWRAWKVSDVFW-MFOYZWKCSA-N
MW427.55 g/mol
LogP5.00
Rot. Bonds7

About 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid (PubChem CID 145350168) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
PubChem CID145350168
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
SMILESCc1ccc(SN(C)C)cc1-c1c(C)n(C/C(F)=C/CN)c2ccc(C(=O)O)cc12
InChIInChI=1S/C23H26FN3O2S/c1-14-5-7-18(30-26(3)4)12-19(14)22-15(2)27(13-17(24)9-10-25)21-8-6-16(23(28)29)11-20(21)22/h5-9,11-12H,10,13,25H2,1-4H3,(H,28,29)/b17-9-
InChIKeyDIOWRAWKVSDVFW-MFOYZWKCSA-N
XLogP5.00
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 137459736
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302751
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde
CID 145350098
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302746
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid;hydrochloride
CID 130302745
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
CID 130335759
1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
CID 175120136
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-N,N,2-trimethylindole-5-carboxamide
CID 130302718
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide
CID 145350122
(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
CID 130340741
1-(4-amino-2-fluorobut-2-enyl)-N,N,2-trimethyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]indole-5-carboxamide
CID 130302792
3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
CID 130341331

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid (CID 145350168) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid is Cc1ccc(SN(C)C)cc1-c1c(C)n(C/C(F)=C/CN)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
The InChIKey is DIOWRAWKVSDVFW-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-14-5-7-18(30-26(3)4)12-19(14)22-15(2)27(13-17(24)9-10-25)21-8-6-16(23(28)29)11-20(21)22/h5-9,11-12H,10,13,25H2,1-4H3,(H,28,29)/b17-9-.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid has a molecular weight of 427.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 145350168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).