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

C20H30N2O — CID 23276121

IUPAC1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)N1c2ccc(C)cc2C2CN(C)CCC21
InChIInChI=1S/C20H30N2O/c1-4-5-6-7-8-20(23)22-18-10-9-15(2)13-16(18)17-14-21(3)12-11-19(17)22/h9-10,13,17,19H,4-8,11-12,14H2,1-3H3
InChIKeyKUEWTMVQWCTPPH-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.10
Rot. Bonds5

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

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one (PubChem CID 23276121) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one.

Molecular Properties

Compound Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
PubChem CID23276121
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)N1c2ccc(C)cc2C2CN(C)CCC21
InChIInChI=1S/C20H30N2O/c1-4-5-6-7-8-20(23)22-18-10-9-15(2)13-16(18)17-14-21(3)12-11-19(17)22/h9-10,13,17,19H,4-8,11-12,14H2,1-3H3
InChIKeyKUEWTMVQWCTPPH-UHFFFAOYSA-N
XLogP4.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one
CID 10366424
1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one
CID 102054842
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-piperidin-1-ylethanone
CID 3346113
1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one
CID 51724226
2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
CID 4215797
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-morpholin-4-ylethanone
CID 51656410
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226

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)heptan-1-one?
The IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one (CID 23276121) is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-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)heptan-1-one?
The canonical SMILES for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one is CCCCCCC(=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)heptan-1-one?
The InChIKey is KUEWTMVQWCTPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-4-5-6-7-8-20(23)22-18-10-9-15(2)13-16(18)17-14-21(3)12-11-19(17)22/h9-10,13,17,19H,4-8,11-12,14H2,1-3H3.
What are the key properties of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one?
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one has a molecular weight of 314.47 g/mol, XLogP of 4.10, 5 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)heptan-1-one is sourced from PubChem (CID 23276121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).