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

C18H19N3O — CID 658621

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1CCC1=CCCCC1
InChIInChI=1S/C18H19N3O/c22-18-17-16(14-8-4-5-9-15(14)20-17)19-12-21(18)11-10-13-6-2-1-3-7-13/h4-6,8-9,12,20H,1-3,7,10-11H2
InChIKeyCVMTYQWNNYQBDY-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.77
Rot. Bonds3

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

3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 658621) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID658621
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1CCC1=CCCCC1
InChIInChI=1S/C18H19N3O/c22-18-17-16(14-8-4-5-9-15(14)20-17)19-12-21(18)11-10-13-6-2-1-3-7-13/h4-6,8-9,12,20H,1-3,7,10-11H2
InChIKeyCVMTYQWNNYQBDY-UHFFFAOYSA-N
XLogP3.77
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one (CID 658621) is 3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2ncn1CCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is CVMTYQWNNYQBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c22-18-17-16(14-8-4-5-9-15(14)20-17)19-12-21(18)11-10-13-6-2-1-3-7-13/h4-6,8-9,12,20H,1-3,7,10-11H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 293.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 658621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).