3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

C22H27ClFN3O3S — CID 137459832

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl
InChIInChI=1S/C22H26FN3O3S.ClH/c1-15-22(16-6-5-7-19(12-16)30(27,28)25(2)3)20-13-18(29-4)8-9-21(20)26(15)14-17(23)10-11-24;/h5-10,12-13H,11,14,24H2,1-4H3;1H/b17-10-;
InChIKeyCQLWXGXVWHPHPU-HVHKRRFMSA-N
MW467.99 g/mol
LogP4.11
Rot. Bonds7

About 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 137459832) has the molecular formula C22H27ClFN3O3S and a molecular weight of 467.99 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID137459832
Molecular FormulaC22H27ClFN3O3S
Molecular Weight467.99 g/mol
Exact Mass467.14
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl
InChIInChI=1S/C22H26FN3O3S.ClH/c1-15-22(16-6-5-7-19(12-16)30(27,28)25(2)3)20-13-18(29-4)8-9-21(20)26(15)14-17(23)10-11-24;/h5-10,12-13H,11,14,24H2,1-4H3;1H/b17-10-;
InChIKeyCQLWXGXVWHPHPU-HVHKRRFMSA-N
XLogP4.11
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 137459832) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is COc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is CQLWXGXVWHPHPU-HVHKRRFMSA-N. The full InChI is InChI=1S/C22H26FN3O3S.ClH/c1-15-22(16-6-5-7-19(12-16)30(27,28)25(2)3)20-13-18(29-4)8-9-21(20)26(15)14-17(23)10-11-24;/h5-10,12-13H,11,14,24H2,1-4H3;1H/b17-10-;.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 467.99 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 137459832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).