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

C18H18FN3O — CID 919070

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(F)cc3c2ncn1CCC1=CCCCC1
InChIInChI=1S/C18H18FN3O/c19-13-6-7-15-14(10-13)16-17(21-15)18(23)22(11-20-16)9-8-12-4-2-1-3-5-12/h4,6-7,10-11,21H,1-3,5,8-9H2
InChIKeyJRVBRPRMYUZBCS-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.91
Rot. Bonds3

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

3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 919070) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
PubChem CID919070
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(F)cc3c2ncn1CCC1=CCCCC1
InChIInChI=1S/C18H18FN3O/c19-13-6-7-15-14(10-13)16-17(21-15)18(23)22(11-20-16)9-8-12-4-2-1-3-5-12/h4,6-7,10-11,21H,1-3,5,8-9H2
InChIKeyJRVBRPRMYUZBCS-UHFFFAOYSA-N
XLogP3.91
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Ezm-0414
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N-methyl-N-phenyl-1H-indole-2-carboxamide
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N-Benzyl-1H-indole-2-carboxamide
CID 8023988
Evodiamine, derivative of
CID 156372
(1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
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(5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4906599
2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide
CID 11744496

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one (CID 919070) is 3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccc(F)cc3c2ncn1CCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is JRVBRPRMYUZBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-13-6-7-15-14(10-13)16-17(21-15)18(23)22(11-20-16)9-8-12-4-2-1-3-5-12/h4,6-7,10-11,21H,1-3,5,8-9H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 311.36 g/mol, XLogP of 3.91, 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]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 919070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).