3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid

C24H26ClFN2O2 — CID 130341331

IUPAC3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2cccc(C(C)(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CNCl
InChIInChI=1S/C24H26ClFN2O2/c1-15-22(16-6-5-7-18(12-16)24(2,3)4)20-13-17(23(29)30)8-9-21(20)28(15)14-19(26)10-11-27-25/h5-10,12-13,27H,11,14H2,1-4H3,(H,29,30)/b19-10-
InChIKeyITMPVGDYYRCUOI-GRSHGNNSSA-N
MW428.94 g/mol
LogP6.21
Rot. Bonds6

About 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid

3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid (PubChem CID 130341331) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
PubChem CID130341331
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC Name3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2cccc(C(C)(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CNCl
InChIInChI=1S/C24H26ClFN2O2/c1-15-22(16-6-5-7-18(12-16)24(2,3)4)20-13-17(23(29)30)8-9-21(20)28(15)14-19(26)10-11-27-25/h5-10,12-13,27H,11,14H2,1-4H3,(H,29,30)/b19-10-
InChIKeyITMPVGDYYRCUOI-GRSHGNNSSA-N
XLogP6.21
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
CID 130340735
1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
CID 175120136
methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130341102
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130340745
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-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide
CID 145350122
1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid
CID 134257634
[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium
CID 163832713
1-(4-amino-2-fluorobut-2-enyl)-N,N,2-trimethyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]indole-5-carboxamide
CID 130302792

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid?
The IUPAC name of 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid (CID 130341331) is 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid?
The canonical SMILES for 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid is Cc1c(-c2cccc(C(C)(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CNCl.
What is the InChIKey of 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid?
The InChIKey is ITMPVGDYYRCUOI-GRSHGNNSSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-15-22(16-6-5-7-18(12-16)24(2,3)4)20-13-17(23(29)30)8-9-21(20)28(15)14-19(26)10-11-27-25/h5-10,12-13,27H,11,14H2,1-4H3,(H,29,30)/b19-10-.
What are the key properties of 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid?
3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid has a molecular weight of 428.94 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 130341331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).