3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C21H18N4O4 — CID 135650415

IUPAC3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESC=CCc1cccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)c1O
InChIInChI=1S/C21H18N4O4/c1-3-5-12-6-4-7-13(19(12)26)11-22-25-20(27)18-17(24-21(25)28)15-10-14(29-2)8-9-16(15)23-18/h3-4,6-11,23,26H,1,5H2,2H3,(H,24,28)/b22-11+
InChIKeyMQNUWOAANRMPCE-SSDVNMTOSA-N
MW390.40 g/mol
LogP2.50
Rot. Bonds5

About 3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 135650415) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID135650415
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESC=CCc1cccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)c1O
InChIInChI=1S/C21H18N4O4/c1-3-5-12-6-4-7-13(19(12)26)11-22-25-20(27)18-17(24-21(25)28)15-10-14(29-2)8-9-16(15)23-18/h3-4,6-11,23,26H,1,5H2,2H3,(H,24,28)/b22-11+
InChIKeyMQNUWOAANRMPCE-SSDVNMTOSA-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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Related Compounds

3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135927635
3-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-9-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 1396600
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide
CID 163330703
3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136743215
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-7-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135822221
3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136865838
3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135607179
8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884057
7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 5423993
7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6868216
2-[(Z)-[(4-methoxyphenyl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 136919154

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 135650415) is 3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is C=CCc1cccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)c1O.
What is the InChIKey of 3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is MQNUWOAANRMPCE-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-3-5-12-6-4-7-13(19(12)26)11-22-25-20(27)18-17(24-21(25)28)15-10-14(29-2)8-9-16(15)23-18/h3-4,6-11,23,26H,1,5H2,2H3,(H,24,28)/b22-11+.
What are the key properties of 3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-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-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 135650415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).