3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one

C19H21N3O — CID 667040

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one
SMILESCn1c2ccccc2c2ncn(CCC3=CCCCC3)c(=O)c21
InChIInChI=1S/C19H21N3O/c1-21-16-10-6-5-9-15(16)17-18(21)19(23)22(13-20-17)12-11-14-7-3-2-4-8-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3
InChIKeyHSEJDGIXLGYDCJ-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.78
Rot. Bonds3

About 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one

3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one (PubChem CID 667040) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one
PubChem CID667040
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one
SMILESCn1c2ccccc2c2ncn(CCC3=CCCCC3)c(=O)c21
InChIInChI=1S/C19H21N3O/c1-21-16-10-6-5-9-15(16)17-18(21)19(23)22(13-20-17)12-11-14-7-3-2-4-8-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3
InChIKeyHSEJDGIXLGYDCJ-UHFFFAOYSA-N
XLogP3.78
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Luotonin A
CID 10334120
6-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-2,3-dihydrothiazolo[3',2':1,2]pyrimido[5,4-b]indol-5(6H)-one
CID 7694069
1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-9-methyl-2-(4-(4-phenyl-1-piperazinyl)butyl)-
CID 365677
N-Phenyl-1-methyl-1H-indole-2-carboxamide
CID 12209843
N,N-dibutyl-2-(1-methyl-2-phenyl-1H-indol-3-yl)-2-oxoacetamide
CID 50994131
N,N-dihexyl-2-(1-methyl-2-phenyl-1H-indol-3-yl)-2-oxoacetamide
CID 50994132
3-(2-Cyclohex-1-enyl-ethyl)-8-fluoro-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 919070
3-[(4-Fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indol-4-one
CID 1834196
8-Fluoro-5-methyl-3-(pyridin-2-ylmethyl)pyrimido[5,4-b]indol-4-one
CID 1854647
3-(4-Fluoro-benzyl)-5-methyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1868403
6-Fluoro-9-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1,2-dihydro-9H-3-thia-4,9,10a-triaza-cyclopenta[b]fluoren-10-one
CID 6498438
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one
CID 6620157

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one (CID 667040) is 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one is Cn1c2ccccc2c2ncn(CCC3=CCCCC3)c(=O)c21.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one?
The InChIKey is HSEJDGIXLGYDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-21-16-10-6-5-9-15(16)17-18(21)19(23)22(13-20-17)12-11-14-7-3-2-4-8-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one has a molecular weight of 307.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 667040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).