8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

C19H15ClN4O4 — CID 135625837

IUPAC8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc(/C=N/n2cnc3c([nH]c4ccc(Cl)cc43)c2=O)cc(OC)c1O
InChIInChI=1S/C19H15ClN4O4/c1-27-14-5-10(6-15(28-2)18(14)25)8-22-24-9-21-16-12-7-11(20)3-4-13(12)23-17(16)19(24)26/h3-9,23,25H,1-2H3/b22-8+
InChIKeyJODVHBTYUYVPJZ-GZIVZEMBSA-N
MW398.81 g/mol
LogP3.14
Rot. Bonds4

About 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 135625837) has the molecular formula C19H15ClN4O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID135625837
Molecular FormulaC19H15ClN4O4
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC Name8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc(/C=N/n2cnc3c([nH]c4ccc(Cl)cc43)c2=O)cc(OC)c1O
InChIInChI=1S/C19H15ClN4O4/c1-27-14-5-10(6-15(28-2)18(14)25)8-22-24-9-21-16-12-7-11(20)3-4-13(12)23-17(16)19(24)26/h3-9,23,25H,1-2H3/b22-8+
InChIKeyJODVHBTYUYVPJZ-GZIVZEMBSA-N
XLogP3.14
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-chloro-2-(3-hydroxy-4-methoxybenzoyl)-1H-indol-3-yl]-3,4,5-trimethoxybenzamide
CID 155516721
(E)-5-chloro-N'-(3-hydroxy-4-methoxybenzylidene)-1H-indole-2-carbohydrazide (5)
CID 134612392
N-(3-chlorobenzyl)-3-(7,8-dimethoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 30849037
8-fluoro-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 1913536
8-Fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 1916437
8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 1955240
8-fluoro-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 2021621
3-[(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 3375006
8-fluoro-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 5601823
3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 5807708
8-fluoro-3-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CID 6882952
3-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-8-fluoro-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CID 9666442

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 135625837) is 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is COc1cc(/C=N/n2cnc3c([nH]c4ccc(Cl)cc43)c2=O)cc(OC)c1O.
What is the InChIKey of 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is JODVHBTYUYVPJZ-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H15ClN4O4/c1-27-14-5-10(6-15(28-2)18(14)25)8-22-24-9-21-16-12-7-11(20)3-4-13(12)23-17(16)19(24)26/h3-9,23,25H,1-2H3/b22-8+.
What are the key properties of 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 398.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 135625837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).