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

C22H26FN3O3S — CID 130340619

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C22H26FN3O3S/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/b17-10-
InChIKeyMMCWIOMFLQMOQR-YVLHZVERSA-N
MW431.53 g/mol
LogP3.69
Rot. Bonds7

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

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130340619) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID130340619
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C22H26FN3O3S/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/b17-10-
InChIKeyMMCWIOMFLQMOQR-YVLHZVERSA-N
XLogP3.69
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-2-phenyl-N,N-dimethyltryptamine
CID 6918515
5-methoxy-N-[(4-methoxyphenyl)methyl]-1H-indole-2-sulfonamide
CID 66547077
Benanserin Hydrochloride
CID 10670
Ammtc
CID 5311004
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
5-methoxy-1-(phenylsulfonyl)-1H-indole
CID 6473679
MS-245
CID 6918542
4-butyl-N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825398
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825399
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-phenylbenzene-1-sulfonamide
CID 24825401
N-{2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825406
N-[(6-methoxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]butanamide
CID 10543296

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?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 130340619) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide is COc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MMCWIOMFLQMOQR-YVLHZVERSA-N. The full InChI is InChI=1S/C22H26FN3O3S/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/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?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 431.53 g/mol, XLogP of 3.69, 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 is sourced from PubChem (CID 130340619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).