8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

C17H10ClFN4O — CID 5421192

IUPAC8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(Cl)cc3c2ncn1/N=C\c1cccc(F)c1
InChIInChI=1S/C17H10ClFN4O/c18-11-4-5-14-13(7-11)15-16(22-14)17(24)23(9-20-15)21-8-10-2-1-3-12(19)6-10/h1-9,22H/b21-8-
InChIKeyPNRYOKRJUCSIPE-WNFQYIGGSA-N
MW340.75 g/mol
LogP3.55
Rot. Bonds2

About 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 5421192) has the molecular formula C17H10ClFN4O and a molecular weight of 340.75 g/mol. Its IUPAC name is 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID5421192
Molecular FormulaC17H10ClFN4O
Molecular Weight340.75 g/mol
Exact Mass340.05
IUPAC Name8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(Cl)cc3c2ncn1/N=C\c1cccc(F)c1
InChIInChI=1S/C17H10ClFN4O/c18-11-4-5-14-13(7-11)15-16(22-14)17(24)23(9-20-15)21-8-10-2-1-3-12(19)6-10/h1-9,22H/b21-8-
InChIKeyPNRYOKRJUCSIPE-WNFQYIGGSA-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 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 5421192) is 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccc(Cl)cc3c2ncn1/N=C\c1cccc(F)c1.
What is the InChIKey of 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PNRYOKRJUCSIPE-WNFQYIGGSA-N. The full InChI is InChI=1S/C17H10ClFN4O/c18-11-4-5-14-13(7-11)15-16(22-14)17(24)23(9-20-15)21-8-10-2-1-3-12(19)6-10/h1-9,22H/b21-8-.
What are the key properties of 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-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 8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 5421192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).