3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

C18H14N4O3 — CID 135603234

IUPAC3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4)cnc3c2c1
InChIInChI=1S/C18H14N4O3/c1-25-13-6-7-15-14(8-13)16-17(21-15)18(24)22(10-19-16)20-9-11-2-4-12(23)5-3-11/h2-10,21,23H,1H3/b20-9+
InChIKeyRRGSTXKILIHSBT-AWQFTUOYSA-N
MW334.34 g/mol
LogP2.47
Rot. Bonds3

About 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 135603234) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID135603234
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4)cnc3c2c1
InChIInChI=1S/C18H14N4O3/c1-25-13-6-7-15-14(8-13)16-17(21-15)18(24)22(10-19-16)20-9-11-2-4-12(23)5-3-11/h2-10,21,23H,1H3/b20-9+
InChIKeyRRGSTXKILIHSBT-AWQFTUOYSA-N
XLogP2.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 135603234) is 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4)cnc3c2c1.
What is the InChIKey of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is RRGSTXKILIHSBT-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-25-13-6-7-15-14(8-13)16-17(21-15)18(24)22(10-19-16)20-9-11-2-4-12(23)5-3-11/h2-10,21,23H,1H3/b20-9+.
What are the key properties of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 334.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 135603234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).