3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole

C22H25F2N3O2S — CID 144864203

IUPAC3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole
SMILESCOc1ccc(S(=O)n2cc(C(F)F)c3cc(C)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C22H25F2N3O2S/c1-15-4-6-19-17(12-15)18(22(23)24)14-27(19)30(28)16-5-7-21(29-3)20(13-16)26-10-8-25(2)9-11-26/h4-7,12-14,22H,8-11H2,1-3H3
InChIKeySGWZVAUEGJSTRE-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.22
Rot. Bonds5

About 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole

3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole (PubChem CID 144864203) has the molecular formula C22H25F2N3O2S and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole
PubChem CID144864203
Molecular FormulaC22H25F2N3O2S
Molecular Weight433.52 g/mol
Exact Mass433.16
IUPAC Name3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole
SMILESCOc1ccc(S(=O)n2cc(C(F)F)c3cc(C)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C22H25F2N3O2S/c1-15-4-6-19-17(12-15)18(22(23)24)14-27(19)30(28)16-5-7-21(29-3)20(13-16)26-10-8-25(2)9-11-26/h4-7,12-14,22H,8-11H2,1-3H3
InChIKeySGWZVAUEGJSTRE-UHFFFAOYSA-N
XLogP4.22
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole?
The IUPAC name of 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole (CID 144864203) is 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole?
The canonical SMILES for 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole is COc1ccc(S(=O)n2cc(C(F)F)c3cc(C)ccc32)cc1N1CCN(C)CC1.
What is the InChIKey of 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole?
The InChIKey is SGWZVAUEGJSTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2S/c1-15-4-6-19-17(12-15)18(22(23)24)14-27(19)30(28)16-5-7-21(29-3)20(13-16)26-10-8-25(2)9-11-26/h4-7,12-14,22H,8-11H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole?
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole has a molecular weight of 433.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinyl-5-methylindole is sourced from PubChem (CID 144864203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).