3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

C19H16N4O2 — CID 813665

IUPAC3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C=Nn2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1
InChIInChI=1S/C19H16N4O2/c1-12-3-8-16-15(9-12)17-18(22-16)19(24)23(11-20-17)21-10-13-4-6-14(25-2)7-5-13/h3-11,22H,1-2H3
InChIKeyOQVKQWZVZHYYTQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.08
Rot. Bonds3

About 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 813665) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID813665
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C=Nn2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1
InChIInChI=1S/C19H16N4O2/c1-12-3-8-16-15(9-12)17-18(22-16)19(24)23(11-20-17)21-10-13-4-6-14(25-2)7-5-13/h3-11,22H,1-2H3
InChIKeyOQVKQWZVZHYYTQ-UHFFFAOYSA-N
XLogP3.08
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 813665) is 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(C=Nn2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is OQVKQWZVZHYYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-12-3-8-16-15(9-12)17-18(22-16)19(24)23(11-20-17)21-10-13-4-6-14(25-2)7-5-13/h3-11,22H,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 332.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 813665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).