3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C21H18N4O4 — CID 1396600

IUPAC3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESC=CCc1cccc(C=Nn2c(=O)[nH]c3c([nH]c4cccc(OC)c43)c2=O)c1O
InChIInChI=1S/C21H18N4O4/c1-3-6-12-7-4-8-13(19(12)26)11-22-25-20(27)18-17(24-21(25)28)16-14(23-18)9-5-10-15(16)29-2/h3-5,7-11,23,26H,1,6H2,2H3,(H,24,28)
InChIKeyDZELXBDZCGZXLH-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.50
Rot. Bonds5

About 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 1396600) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID1396600
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESC=CCc1cccc(C=Nn2c(=O)[nH]c3c([nH]c4cccc(OC)c43)c2=O)c1O
InChIInChI=1S/C21H18N4O4/c1-3-6-12-7-4-8-13(19(12)26)11-22-25-20(27)18-17(24-21(25)28)16-14(23-18)9-5-10-15(16)29-2/h3-5,7-11,23,26H,1,6H2,2H3,(H,24,28)
InChIKeyDZELXBDZCGZXLH-UHFFFAOYSA-N
XLogP2.50
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 1396600) is 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is C=CCc1cccc(C=Nn2c(=O)[nH]c3c([nH]c4cccc(OC)c43)c2=O)c1O.
What is the InChIKey of 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is DZELXBDZCGZXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-3-6-12-7-4-8-13(19(12)26)11-22-25-20(27)18-17(24-21(25)28)16-14(23-18)9-5-10-15(16)29-2/h3-5,7-11,23,26H,1,6H2,2H3,(H,24,28).
What are the key properties of 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 390.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 1396600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).