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

C25H26FN3O3S — CID 118181422

IUPAC6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole
SMILESCOc1c(N2CCN(C)CC2)cc(S(=O)(=O)n2cc(C)c3ccc(F)cc32)c2ccccc12
InChIInChI=1S/C25H26FN3O3S/c1-17-16-29(22-14-18(26)8-9-19(17)22)33(30,31)24-15-23(28-12-10-27(2)11-13-28)25(32-3)21-7-5-4-6-20(21)24/h4-9,14-16H,10-13H2,1-3H3
InChIKeyIWTAFPAABSSCQB-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.24
Rot. Bonds4

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

6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole (PubChem CID 118181422) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole.

Molecular Properties

Compound Name6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole
PubChem CID118181422
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole
SMILESCOc1c(N2CCN(C)CC2)cc(S(=O)(=O)n2cc(C)c3ccc(F)cc32)c2ccccc12
InChIInChI=1S/C25H26FN3O3S/c1-17-16-29(22-14-18(26)8-9-19(17)22)33(30,31)24-15-23(28-12-10-27(2)11-13-28)25(32-3)21-7-5-4-6-20(21)24/h4-9,14-16H,10-13H2,1-3H3
InChIKeyIWTAFPAABSSCQB-UHFFFAOYSA-N
XLogP4.24
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.24
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)naphthalen-1-yl]sulfonyl-3-methylindole?
The IUPAC name of 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole (CID 118181422) is 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole.
What is the SMILES notation for 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole?
The canonical SMILES for 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole is COc1c(N2CCN(C)CC2)cc(S(=O)(=O)n2cc(C)c3ccc(F)cc32)c2ccccc12.
What is the InChIKey of 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole?
The InChIKey is IWTAFPAABSSCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-17-16-29(22-14-18(26)8-9-19(17)22)33(30,31)24-15-23(28-12-10-27(2)11-13-28)25(32-3)21-7-5-4-6-20(21)24/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of 6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole?
6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonyl-3-methylindole has a molecular weight of 467.57 g/mol, XLogP of 4.24, 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)naphthalen-1-yl]sulfonyl-3-methylindole is sourced from PubChem (CID 118181422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).