3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

C19H16N4O4 — CID 136792737

IUPAC3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C\c3cccc(OC)c3O)cnc12
InChIInChI=1S/C19H16N4O4/c1-26-12-6-7-13-14(8-12)22-17-16(13)20-10-23(19(17)25)21-9-11-4-3-5-15(27-2)18(11)24/h3-10,22,24H,1-2H3/b21-9-
InChIKeyDCGCGWXDJXIINC-NKVSQWTQSA-N
MW364.36 g/mol
LogP2.48
Rot. Bonds4

About 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 136792737) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID136792737
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C\c3cccc(OC)c3O)cnc12
InChIInChI=1S/C19H16N4O4/c1-26-12-6-7-13-14(8-12)22-17-16(13)20-10-23(19(17)25)21-9-11-4-3-5-15(27-2)18(11)24/h3-10,22,24H,1-2H3/b21-9-
InChIKeyDCGCGWXDJXIINC-NKVSQWTQSA-N
XLogP2.48
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136717929
3-[(E)-(4-hydroxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136665059
3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136815801
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-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 135603234
3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 813615
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135650350
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135927635
8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
CID 914353
8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135625837
3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 813665

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 136792737) is 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(/N=C\c3cccc(OC)c3O)cnc12.
What is the InChIKey of 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DCGCGWXDJXIINC-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-26-12-6-7-13-14(8-12)22-17-16(13)20-10-23(19(17)25)21-9-11-4-3-5-15(27-2)18(11)24/h3-10,22,24H,1-2H3/b21-9-.
What are the key properties of 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 364.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 136792737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).