tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate

C24H30N4O4S — CID 53341488

IUPACtert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(Cn3ccc4cc(S(C)(=O)=O)ccc43)cn2)CC1
InChIInChI=1S/C24H30N4O4S/c1-24(2,3)32-23(29)27-10-7-17(8-11-27)21-15-25-19(14-26-21)16-28-12-9-18-13-20(33(4,30)31)5-6-22(18)28/h5-6,9,12-15,17H,7-8,10-11,16H2,1-4H3
InChIKeyPXRWDSPKRQPLFS-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 53341488) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID53341488
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Nametert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(Cn3ccc4cc(S(C)(=O)=O)ccc43)cn2)CC1
InChIInChI=1S/C24H30N4O4S/c1-24(2,3)32-23(29)27-10-7-17(8-11-27)21-15-25-19(14-26-21)16-28-12-9-18-13-20(33(4,30)31)5-6-22(18)28/h5-6,9,12-15,17H,7-8,10-11,16H2,1-4H3
InChIKeyPXRWDSPKRQPLFS-UHFFFAOYSA-N
XLogP4.00
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 71082660
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tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
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CID 175279182
tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66911119
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate (CID 53341488) is tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(Cn3ccc4cc(S(C)(=O)=O)ccc43)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is PXRWDSPKRQPLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-24(2,3)32-23(29)27-10-7-17(8-11-27)21-15-25-19(14-26-21)16-28-12-9-18-13-20(33(4,30)31)5-6-22(18)28/h5-6,9,12-15,17H,7-8,10-11,16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 470.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53341488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).