(Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine

C20H15Cl2N3O — CID 90927957

IUPAC(Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine
SMILESCO/N=C\c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C20H15Cl2N3O/c1-26-24-10-15-9-17-16-4-2-3-5-19(16)25(20(17)11-23-15)12-13-8-14(21)6-7-18(13)22/h2-11H,12H2,1H3/b24-10-
InChIKeyVMSGKPFJKKKACF-VROXFSQNSA-N
MW384.27 g/mol
LogP5.52
Rot. Bonds4

About (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine

(Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine (PubChem CID 90927957) has the molecular formula C20H15Cl2N3O and a molecular weight of 384.27 g/mol. Its IUPAC name is (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine
PubChem CID90927957
Molecular FormulaC20H15Cl2N3O
Molecular Weight384.27 g/mol
Exact Mass383.06
IUPAC Name(Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine
SMILESCO/N=C\c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C20H15Cl2N3O/c1-26-24-10-15-9-17-16-4-2-3-5-19(16)25(20(17)11-23-15)12-13-8-14(21)6-7-18(13)22/h2-11H,12H2,1H3/b24-10-
InChIKeyVMSGKPFJKKKACF-VROXFSQNSA-N
XLogP5.52
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine?
The IUPAC name of (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine (CID 90927957) is (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine.
What is the SMILES notation for (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine?
The canonical SMILES for (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine is CO/N=C\c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.
What is the InChIKey of (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine?
The InChIKey is VMSGKPFJKKKACF-VROXFSQNSA-N. The full InChI is InChI=1S/C20H15Cl2N3O/c1-26-24-10-15-9-17-16-4-2-3-5-19(16)25(20(17)11-23-15)12-13-8-14(21)6-7-18(13)22/h2-11H,12H2,1H3/b24-10-.
What are the key properties of (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine?
(Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine has a molecular weight of 384.27 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine is sourced from PubChem (CID 90927957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).