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

C18H14N4O5 — CID 135613061

IUPAC3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4O)c(=O)[nH]c3c2c1
InChIInChI=1S/C18H14N4O5/c1-27-11-4-5-13-12(7-11)15-16(20-13)17(25)22(18(26)21-15)19-8-9-2-3-10(23)6-14(9)24/h2-8,20,23-24H,1H3,(H,21,26)/b19-8+
InChIKeyZTVWUJQGKJAYNH-UFWORHAWSA-N
MW366.33 g/mol
LogP1.47
Rot. Bonds3

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

3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 135613061) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID135613061
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4O)c(=O)[nH]c3c2c1
InChIInChI=1S/C18H14N4O5/c1-27-11-4-5-13-12(7-11)15-16(20-13)17(25)22(18(26)21-15)19-8-9-2-3-10(23)6-14(9)24/h2-8,20,23-24H,1H3,(H,21,26)/b19-8+
InChIKeyZTVWUJQGKJAYNH-UFWORHAWSA-N
XLogP1.47
TPSA132.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 135613061) is 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4O)c(=O)[nH]c3c2c1.
What is the InChIKey of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is ZTVWUJQGKJAYNH-UFWORHAWSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-27-11-4-5-13-12(7-11)15-16(20-13)17(25)22(18(26)21-15)19-8-9-2-3-10(23)6-14(9)24/h2-8,20,23-24H,1H3,(H,21,26)/b19-8+.
What are the key properties of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 366.33 g/mol, XLogP of 1.47, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 135613061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).