3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole

C25H24F3N3O3S — CID 118181431

IUPAC3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole
SMILESCOc1c(N2CCN(C)CC2)cc(S(=O)(=O)n2cc(C(F)F)c3ccc(F)cc32)c2ccccc12
InChIInChI=1S/C25H24F3N3O3S/c1-29-9-11-30(12-10-29)22-14-23(18-5-3-4-6-19(18)24(22)34-2)35(32,33)31-15-20(25(27)28)17-8-7-16(26)13-21(17)31/h3-8,13-15,25H,9-12H2,1-2H3
InChIKeySKIFDWCALGMWRX-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.87
Rot. Bonds5

About 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole

3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole (PubChem CID 118181431) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole.

Molecular Properties

Compound Name3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole
PubChem CID118181431
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole
SMILESCOc1c(N2CCN(C)CC2)cc(S(=O)(=O)n2cc(C(F)F)c3ccc(F)cc32)c2ccccc12
InChIInChI=1S/C25H24F3N3O3S/c1-29-9-11-30(12-10-29)22-14-23(18-5-3-4-6-19(18)24(22)34-2)35(32,33)31-15-20(25(27)28)17-8-7-16(26)13-21(17)31/h3-8,13-15,25H,9-12H2,1-2H3
InChIKeySKIFDWCALGMWRX-UHFFFAOYSA-N
XLogP4.87
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole?
The IUPAC name of 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole (CID 118181431) is 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole.
What is the SMILES notation for 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole?
The canonical SMILES for 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole is COc1c(N2CCN(C)CC2)cc(S(=O)(=O)n2cc(C(F)F)c3ccc(F)cc32)c2ccccc12.
What is the InChIKey of 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole?
The InChIKey is SKIFDWCALGMWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c1-29-9-11-30(12-10-29)22-14-23(18-5-3-4-6-19(18)24(22)34-2)35(32,33)31-15-20(25(27)28)17-8-7-16(26)13-21(17)31/h3-8,13-15,25H,9-12H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole?
3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole has a molecular weight of 503.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)naphthalen-1-yl]sulfonylindole is sourced from PubChem (CID 118181431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).