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

C21H24FN3O3S — CID 137459757

IUPAC3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(O)ccc2n1CC(F)=CCN
InChIInChI=1S/C21H24FN3O3S/c1-14-21(15-5-4-6-18(11-15)29(27,28)24(2)3)19-12-17(26)7-8-20(19)25(14)13-16(22)9-10-23/h4-9,11-12,26H,10,13,23H2,1-3H3
InChIKeyVMZRQLIVPKQUDC-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.38
Rot. Bonds6

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

3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 137459757) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID137459757
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(O)ccc2n1CC(F)=CCN
InChIInChI=1S/C21H24FN3O3S/c1-14-21(15-5-4-6-18(11-15)29(27,28)24(2)3)19-12-17(26)7-8-20(19)25(14)13-16(22)9-10-23/h4-9,11-12,26H,10,13,23H2,1-3H3
InChIKeyVMZRQLIVPKQUDC-UHFFFAOYSA-N
XLogP3.38
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ZK 119010
CID 130936
ZK 164015
CID 9806489
4-[3-(2-Diethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 10250472
4-[3-(2-Dimethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 23844114
1-methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-yl 2,6-difluorobenzenesulfonate
CID 6918827
[2-(1-Benzenesulfonyl-5-methoxy-2-methyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 9799635
1-Benzenesulfonyl-3-(2-dimethylamino-ethyl)-1H-indol-5-ol
CID 9841077
[2-(1-Benzenesulfonyl-5-methoxy-2-propyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 10069592
2-(1-Benzenesulfonyl-5-methoxy-1H-indol-3-yl)-ethylamine
CID 10131565
9-methyl-2,3,4,9-tetrahydro-1H-carbazol-6-ol
CID 10442813
5-Hydroxy-1H-indole-2-sulfonamide
CID 14476491
2-(3-[4-(5-Hydroxy 3-indolyl)-1,2,3,6-tetrahydro-1-pyridyl]propyl)naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 15646682

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 137459757) is 3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(O)ccc2n1CC(F)=CCN.
What is the InChIKey of 3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VMZRQLIVPKQUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-14-21(15-5-4-6-18(11-15)29(27,28)24(2)3)19-12-17(26)7-8-20(19)25(14)13-16(22)9-10-23/h4-9,11-12,26H,10,13,23H2,1-3H3.
What are the key properties of 3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-2-fluorobut-2-enyl)-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 137459757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).