1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole

C26H22F2N2O3S — CID 144728702

IUPAC1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole
SMILESO=S(c1ccc2c(c1)OC(F)(F)O2)N1CCC(n2c(-c3ccccc3)cc3ccccc32)CC1
InChIInChI=1S/C26H22F2N2O3S/c27-26(28)32-24-11-10-21(17-25(24)33-26)34(31)29-14-12-20(13-15-29)30-22-9-5-4-8-19(22)16-23(30)18-6-2-1-3-7-18/h1-11,16-17,20H,12-15H2
InChIKeyAOYVQOMIALQVPP-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.99
Rot. Bonds4

About 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole

1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole (PubChem CID 144728702) has the molecular formula C26H22F2N2O3S and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole.

Molecular Properties

Compound Name1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole
PubChem CID144728702
Molecular FormulaC26H22F2N2O3S
Molecular Weight480.54 g/mol
Exact Mass480.13
IUPAC Name1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole
SMILESO=S(c1ccc2c(c1)OC(F)(F)O2)N1CCC(n2c(-c3ccccc3)cc3ccccc32)CC1
InChIInChI=1S/C26H22F2N2O3S/c27-26(28)32-24-11-10-21(17-25(24)33-26)34(31)29-14-12-20(13-15-29)30-22-9-5-4-8-19(22)16-23(30)18-6-2-1-3-7-18/h1-11,16-17,20H,12-15H2
InChIKeyAOYVQOMIALQVPP-UHFFFAOYSA-N
XLogP5.99
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole?
The IUPAC name of 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole (CID 144728702) is 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole.
What is the SMILES notation for 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole?
The canonical SMILES for 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole is O=S(c1ccc2c(c1)OC(F)(F)O2)N1CCC(n2c(-c3ccccc3)cc3ccccc32)CC1.
What is the InChIKey of 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole?
The InChIKey is AOYVQOMIALQVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3S/c27-26(28)32-24-11-10-21(17-25(24)33-26)34(31)29-14-12-20(13-15-29)30-22-9-5-4-8-19(22)16-23(30)18-6-2-1-3-7-18/h1-11,16-17,20H,12-15H2.
What are the key properties of 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole?
1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole has a molecular weight of 480.54 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfinyl]piperidin-4-yl]-2-phenylindole is sourced from PubChem (CID 144728702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).