6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole

C21H24FN3O3S — CID 118181384

IUPAC6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3ccc(F)cc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H24FN3O3S/c1-15-14-25(19-12-16(22)4-6-18(15)19)29(26,27)17-5-7-21(28-3)20(13-17)24-10-8-23(2)9-11-24/h4-7,12-14H,8-11H2,1-3H3
InChIKeyJYFJWQZXNSKNPN-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.09
Rot. Bonds4

About 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole

6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole (PubChem CID 118181384) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole.

Molecular Properties

Compound Name6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole
PubChem CID118181384
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3ccc(F)cc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H24FN3O3S/c1-15-14-25(19-12-16(22)4-6-18(15)19)29(26,27)17-5-7-21(28-3)20(13-17)24-10-8-23(2)9-11-24/h4-7,12-14H,8-11H2,1-3H3
InChIKeyJYFJWQZXNSKNPN-UHFFFAOYSA-N
XLogP3.09
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole?
The IUPAC name of 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole (CID 118181384) is 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole.
What is the SMILES notation for 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole?
The canonical SMILES for 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole is COc1ccc(S(=O)(=O)n2cc(C)c3ccc(F)cc32)cc1N1CCN(C)CC1.
What is the InChIKey of 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole?
The InChIKey is JYFJWQZXNSKNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-15-14-25(19-12-16(22)4-6-18(15)19)29(26,27)17-5-7-21(28-3)20(13-17)24-10-8-23(2)9-11-24/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole?
6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole has a molecular weight of 417.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-3-methylindole is sourced from PubChem (CID 118181384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).