ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate

C22H21Cl2FN2O2 — CID 130340735

IUPACethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(Cl)c1)c(C)n2C/C(F)=C/CNCl
InChIInChI=1S/C22H21Cl2FN2O2/c1-3-29-22(28)16-7-8-20-19(12-16)21(15-5-4-6-17(23)11-15)14(2)27(20)13-18(25)9-10-26-24/h4-9,11-12,26H,3,10,13H2,1-2H3/b18-9-
InChIKeyYKKOAOZCQUJZGT-NVMNQCDNSA-N
MW435.33 g/mol
LogP6.04
Rot. Bonds7

About ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate

ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate (PubChem CID 130340735) has the molecular formula C22H21Cl2FN2O2 and a molecular weight of 435.33 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
PubChem CID130340735
Molecular FormulaC22H21Cl2FN2O2
Molecular Weight435.33 g/mol
Exact Mass434.10
IUPAC Nameethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(-c1cccc(Cl)c1)c(C)n2C/C(F)=C/CNCl
InChIInChI=1S/C22H21Cl2FN2O2/c1-3-29-22(28)16-7-8-20-19(12-16)21(15-5-4-6-17(23)11-15)14(2)27(20)13-18(25)9-10-26-24/h4-9,11-12,26H,3,10,13H2,1-2H3/b18-9-
InChIKeyYKKOAOZCQUJZGT-NVMNQCDNSA-N
XLogP6.04
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate with MolForge

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Related Compounds

ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130340745
3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
CID 130341331
(Z)-4-(5-chloro-2-methyl-3-pyridin-3-ylindol-1-yl)-3-fluoro-N-methylbut-2-en-1-amine
CID 130341095
2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
CID 23368758
(Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
CID 130340806
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide
CID 145350122
1-(4-amino-2-fluorobut-2-enyl)-N,N,2-trimethyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]indole-5-carboxamide
CID 130302792
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-N,N,2-trimethylindole-5-carboxamide
CID 130302718
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
ethyl 4-[[2-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate
CID 53091233
ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
CID 142656903

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate (CID 130340735) is ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(-c1cccc(Cl)c1)c(C)n2C/C(F)=C/CNCl.
What is the InChIKey of ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate?
The InChIKey is YKKOAOZCQUJZGT-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O2/c1-3-29-22(28)16-7-8-20-19(12-16)21(15-5-4-6-17(23)11-15)14(2)27(20)13-18(25)9-10-26-24/h4-9,11-12,26H,3,10,13H2,1-2H3/b18-9-.
What are the key properties of ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate?
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate has a molecular weight of 435.33 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate is sourced from PubChem (CID 130340735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).