(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

C20H21ClFN3S — CID 130336123

IUPAC(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCSc1ccc(Cc2c(C)n(C/C(F)=C/CN)c3cccnc23)c(Cl)c1
InChIInChI=1S/C20H21ClFN3S/c1-13-17(10-14-5-6-16(26-2)11-18(14)21)20-19(4-3-9-24-20)25(13)12-15(22)7-8-23/h3-7,9,11H,8,10,12,23H2,1-2H3/b15-7-
InChIKeyQFIAOHCVZAPXIB-CHHVJCJISA-N
MW389.93 g/mol
LogP5.12
Rot. Bonds6

About (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 130336123) has the molecular formula C20H21ClFN3S and a molecular weight of 389.93 g/mol. Its IUPAC name is (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID130336123
Molecular FormulaC20H21ClFN3S
Molecular Weight389.93 g/mol
Exact Mass389.11
IUPAC Name(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCSc1ccc(Cc2c(C)n(C/C(F)=C/CN)c3cccnc23)c(Cl)c1
InChIInChI=1S/C20H21ClFN3S/c1-13-17(10-14-5-6-16(26-2)11-18(14)21)20-19(4-3-9-24-20)25(13)12-15(22)7-8-23/h3-7,9,11H,8,10,12,23H2,1-2H3/b15-7-
InChIKeyQFIAOHCVZAPXIB-CHHVJCJISA-N
XLogP5.12
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine with MolForge

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Related Compounds

(Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
CID 130335762
(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
(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine
CID 145350105
3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459887
[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol
CID 130335785
(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
CID 130340741
(Z)-4-(5-chloro-2-methyl-3-pyridin-4-ylindol-1-yl)-3-fluorobut-2-en-1-amine
CID 130340808
3-fluoro-4-[3-(4-fluorophenyl)-2-methylindol-1-yl]but-2-en-1-amine
CID 155166141
8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole
CID 170621212
2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 11573514
(Z)-4-(5-chloro-2-methyl-3-pyridin-3-ylindol-1-yl)-3-fluoro-N-methylbut-2-en-1-amine
CID 130341095
6-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-2-sulfonamide
CID 130302730

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (CID 130336123) is (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is CSc1ccc(Cc2c(C)n(C/C(F)=C/CN)c3cccnc23)c(Cl)c1.
What is the InChIKey of (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is QFIAOHCVZAPXIB-CHHVJCJISA-N. The full InChI is InChI=1S/C20H21ClFN3S/c1-13-17(10-14-5-6-16(26-2)11-18(14)21)20-19(4-3-9-24-20)25(13)12-15(22)7-8-23/h3-7,9,11H,8,10,12,23H2,1-2H3/b15-7-.
What are the key properties of (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 389.93 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 130336123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).