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

C17H10ClFN4O — CID 6859243

IUPAC3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C17H10ClFN4O/c18-11-3-1-2-10(6-11)8-21-23-9-20-15-13-7-12(19)4-5-14(13)22-16(15)17(23)24/h1-9,22H/b21-8+
InChIKeyZISYZBBWCBUQPI-ODCIPOBUSA-N
MW340.75 g/mol
LogP3.55
Rot. Bonds2

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

3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 6859243) has the molecular formula C17H10ClFN4O and a molecular weight of 340.75 g/mol. Its IUPAC name is 3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
PubChem CID6859243
Molecular FormulaC17H10ClFN4O
Molecular Weight340.75 g/mol
Exact Mass340.05
IUPAC Name3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C17H10ClFN4O/c18-11-3-1-2-10(6-11)8-21-23-9-20-15-13-7-12(19)4-5-14(13)22-16(15)17(23)24/h1-9,22H/b21-8+
InChIKeyZISYZBBWCBUQPI-ODCIPOBUSA-N
XLogP3.55
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one (CID 6859243) is 3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1cccc(Cl)c1.
What is the InChIKey of 3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is ZISYZBBWCBUQPI-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H10ClFN4O/c18-11-3-1-2-10(6-11)8-21-23-9-20-15-13-7-12(19)4-5-14(13)22-16(15)17(23)24/h1-9,22H/b21-8+.
What are the key properties of 3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one?
3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 340.75 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 6859243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).