1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one

C16H22N2O — CID 547053

IUPAC1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
SMILESCCC(=O)N1c2ccc(C)cc2C2CN(C)CCC21
InChIInChI=1S/C16H22N2O/c1-4-16(19)18-14-6-5-11(2)9-12(14)13-10-17(3)8-7-15(13)18/h5-6,9,13,15H,4,7-8,10H2,1-3H3
InChIKeyYZOFFOOGEUJNQN-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.54
Rot. Bonds1

About 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one (PubChem CID 547053) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
PubChem CID547053
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
SMILESCCC(=O)N1c2ccc(C)cc2C2CN(C)CCC21
InChIInChI=1S/C16H22N2O/c1-4-16(19)18-14-6-5-11(2)9-12(14)13-10-17(3)8-7-15(13)18/h5-6,9,13,15H,4,7-8,10H2,1-3H3
InChIKeyYZOFFOOGEUJNQN-UHFFFAOYSA-N
XLogP2.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one?
The IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one (CID 547053) is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one.
What is the SMILES notation for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one?
The canonical SMILES for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one is CCC(=O)N1c2ccc(C)cc2C2CN(C)CCC21.
What is the InChIKey of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one?
The InChIKey is YZOFFOOGEUJNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-16(19)18-14-6-5-11(2)9-12(14)13-10-17(3)8-7-15(13)18/h5-6,9,13,15H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one?
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one has a molecular weight of 258.36 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one is sourced from PubChem (CID 547053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).