(Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

C21H23ClFN3O2S — CID 130340806

IUPAC(Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCCS(=O)(=O)c1cccc(-c2c(C)n(C/C(F)=C/CNCl)c3ccc(C)nc23)c1
InChIInChI=1S/C21H23ClFN3O2S/c1-4-29(27,28)18-7-5-6-16(12-18)20-15(3)26(13-17(23)10-11-24-22)19-9-8-14(2)25-21(19)20/h5-10,12,24H,4,11,13H2,1-3H3/b17-10-
InChIKeyMEKRWZQGLSRYNC-YVLHZVERSA-N
MW435.95 g/mol
LogP4.71
Rot. Bonds7

About (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

(Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 130340806) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID130340806
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name(Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCCS(=O)(=O)c1cccc(-c2c(C)n(C/C(F)=C/CNCl)c3ccc(C)nc23)c1
InChIInChI=1S/C21H23ClFN3O2S/c1-4-29(27,28)18-7-5-6-16(12-18)20-15(3)26(13-17(23)10-11-24-22)19-9-8-14(2)25-21(19)20/h5-10,12,24H,4,11,13H2,1-3H3/b17-10-
InChIKeyMEKRWZQGLSRYNC-YVLHZVERSA-N
XLogP4.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol
CID 130340697
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340687
(Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
CID 130335709
tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
CID 159076426
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130340745
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942
2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride
CID 130302753
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-chlorophenyl)-2-methylindole-5-carboxylate
CID 130340735
3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
CID 130341331
(Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
CID 145350118
3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459887

Frequently Asked Questions

What is the IUPAC name of (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (CID 130340806) is (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is CCS(=O)(=O)c1cccc(-c2c(C)n(C/C(F)=C/CNCl)c3ccc(C)nc23)c1.
What is the InChIKey of (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is MEKRWZQGLSRYNC-YVLHZVERSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-4-29(27,28)18-7-5-6-16(12-18)20-15(3)26(13-17(23)10-11-24-22)19-9-8-14(2)25-21(19)20/h5-10,12,24H,4,11,13H2,1-3H3/b17-10-.
What are the key properties of (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 435.95 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 130340806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).