3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

C18H14N4O2 — CID 813615

IUPAC3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(N=Cc4ccccc4)cnc3c2c1
InChIInChI=1S/C18H14N4O2/c1-24-13-7-8-15-14(9-13)16-17(21-15)18(23)22(11-19-16)20-10-12-5-3-2-4-6-12/h2-11,21H,1H3
InChIKeyDLKGITMSVVMUOQ-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.77
Rot. Bonds3

About 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 813615) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID813615
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(N=Cc4ccccc4)cnc3c2c1
InChIInChI=1S/C18H14N4O2/c1-24-13-7-8-15-14(9-13)16-17(21-15)18(23)22(11-19-16)20-10-12-5-3-2-4-6-12/h2-11,21H,1H3
InChIKeyDLKGITMSVVMUOQ-UHFFFAOYSA-N
XLogP2.77
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 135603234
8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
CID 914353
3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 813665
3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136815801
3-[(E)-(4-hydroxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136665059
7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6889491
7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 2004167
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135650350
8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 3730076
8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135625837
8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 5421192
3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 6859243

Frequently Asked Questions

What is the IUPAC name of 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 813615) is 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(N=Cc4ccccc4)cnc3c2c1.
What is the InChIKey of 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DLKGITMSVVMUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-24-13-7-8-15-14(9-13)16-17(21-15)18(23)22(11-19-16)20-10-12-5-3-2-4-6-12/h2-11,21H,1H3.
What are the key properties of 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 318.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 813615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).