2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one

C20H27N3O — CID 110197708

IUPAC2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12
InChIInChI=1S/C20H27N3O/c1-19(2,3)18(24)23-12-9-20(10-13-23)17-15(8-11-21-20)14-6-4-5-7-16(14)22-17/h4-7,21-22H,8-13H2,1-3H3
InChIKeyVGUUHTAAFIRKKE-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.18
Rot. Bonds

About 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one

2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one (PubChem CID 110197708) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
PubChem CID110197708
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12
InChIInChI=1S/C20H27N3O/c1-19(2,3)18(24)23-12-9-20(10-13-23)17-15(8-11-21-20)14-6-4-5-7-16(14)22-17/h4-7,21-22H,8-13H2,1-3H3
InChIKeyVGUUHTAAFIRKKE-UHFFFAOYSA-N
XLogP3.18
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxy-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 110197533
(1-ethylpyrazol-3-yl)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 110197556
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cycloheptane]
CID 10083666
N-(2-oxo-2-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylethyl)-2,2-diphenylacetamide
CID 42695534
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-thiane]
CID 10332756
4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 2415714
1'-(3-phenoxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 126472040
(1S,3'S)-3'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 39902695
1-(2-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 171976095
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
(2-ethylpyrazol-3-yl)-(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 110197644
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one?
The IUPAC name of 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one (CID 110197708) is 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one?
The canonical SMILES for 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one is CC(C)(C)C(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12.
What is the InChIKey of 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one?
The InChIKey is VGUUHTAAFIRKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-19(2,3)18(24)23-12-9-20(10-13-23)17-15(8-11-21-20)14-6-4-5-7-16(14)22-17/h4-7,21-22H,8-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one?
2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one has a molecular weight of 325.46 g/mol, XLogP of 3.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one is sourced from PubChem (CID 110197708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).