3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole

C20H24N4O3S — CID 110197570

IUPAC3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12
InChIInChI=1S/C20H24N4O3S/c1-13-18(14(2)27-23-13)28(25,26)24-11-8-20(9-12-24)19-16(7-10-21-20)15-5-3-4-6-17(15)22-19/h3-6,21-22H,7-12H2,1-2H3
InChIKeyUQJBWKPSKPJEFZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.60
Rot. Bonds2

About 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole

3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole (PubChem CID 110197570) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole
PubChem CID110197570
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12
InChIInChI=1S/C20H24N4O3S/c1-13-18(14(2)27-23-13)28(25,26)24-11-8-20(9-12-24)19-16(7-10-21-20)15-5-3-4-6-17(15)22-19/h3-6,21-22H,7-12H2,1-2H3
InChIKeyUQJBWKPSKPJEFZ-UHFFFAOYSA-N
XLogP2.60
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole (CID 110197570) is 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12.
What is the InChIKey of 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole?
The InChIKey is UQJBWKPSKPJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13-18(14(2)27-23-13)28(25,26)24-11-8-20(9-12-24)19-16(7-10-21-20)15-5-3-4-6-17(15)22-19/h3-6,21-22H,7-12H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole?
3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole has a molecular weight of 400.50 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole is sourced from PubChem (CID 110197570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).