(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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Related Compounds

CID 30530
CID 30530
CID 15006415
CID 15006415
CID 15648963
CID 15648963
CID 11515734
CID 11515734
CID 639591
CID 639591
CID 14221745
CID 14221745
CID 5326150
CID 5326150
CID 15950387
CID 15950387
CID 124176281
CID 124176281
CID 189884
CID 189884
CID 11674213
CID 11674213
CID 24761059
CID 24761059

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).