3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one

C20H23N3O2 — CID 2031970

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCCOc1ccc2[nH]c3c(=O)n(CCC4=CCCCC4)cnc3c2c1
InChIInChI=1S/C20H23N3O2/c1-2-25-15-8-9-17-16(12-15)18-19(22-17)20(24)23(13-21-18)11-10-14-6-4-3-5-7-14/h6,8-9,12-13,22H,2-5,7,10-11H2,1H3
InChIKeyAEDPVRLSOMEGLB-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.17
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one

3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 2031970) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID2031970
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCCOc1ccc2[nH]c3c(=O)n(CCC4=CCCCC4)cnc3c2c1
InChIInChI=1S/C20H23N3O2/c1-2-25-15-8-9-17-16(12-15)18-19(22-17)20(24)23(13-21-18)11-10-14-6-4-3-5-7-14/h6,8-9,12-13,22H,2-5,7,10-11H2,1H3
InChIKeyAEDPVRLSOMEGLB-UHFFFAOYSA-N
XLogP4.17
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one (CID 2031970) is 3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one is CCOc1ccc2[nH]c3c(=O)n(CCC4=CCCCC4)cnc3c2c1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is AEDPVRLSOMEGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-25-15-8-9-17-16(12-15)18-19(22-17)20(24)23(13-21-18)11-10-14-6-4-3-5-7-14/h6,8-9,12-13,22H,2-5,7,10-11H2,1H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 337.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 2031970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).