3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole

C13H16N2 — CID 84739726

IUPAC3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1(C)Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C13H16N2/c1-13(2)7-10-9-5-3-4-6-11(9)15-12(10)8-14-13/h3-6,14-15H,7-8H2,1-2H3
InChIKeyRDKYENLQXHBAIM-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.59
Rot. Bonds

About 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole

3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 84739726) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID84739726
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1(C)Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C13H16N2/c1-13(2)7-10-9-5-3-4-6-11(9)15-12(10)8-14-13/h3-6,14-15H,7-8H2,1-2H3
InChIKeyRDKYENLQXHBAIM-UHFFFAOYSA-N
XLogP2.59
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
CID 84743392
6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
CID 84742334
(3-methyl-1,2,4,9-tetrahydrocarbazol-3-yl)methanol
CID 71051189
ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158166358
(6aR,10aS)-10a-methyl-5,6,6a,7,8,9,10,11-octahydrobenzo[b]carbazole
CID 134909159
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
3,4-dihydro-1H-pyrrolo[3,4-b]indole-2-carboxylic acid
CID 175852377
[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol
CID 13375506
3,3-difluoro-N-[2-[4-fluoro-2-methyl-3-(3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-3-yl)phenoxy]ethyl]propan-1-amine
CID 175770457
3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile
CID 139066884
molecular hydrogen;1,2,3,4-tetrahydrocyclopenta[b]indole
CID 162302713
8-fluoro-3,3,9-trimethyl-2,4-dihydro-1H-pyrido[3,4-b]indole
CID 84740959

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (CID 84739726) is 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is CC1(C)Cc2c([nH]c3ccccc23)CN1.
What is the InChIKey of 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RDKYENLQXHBAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-13(2)7-10-9-5-3-4-6-11(9)15-12(10)8-14-13/h3-6,14-15H,7-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 200.28 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 84739726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).