N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine

C18H15IN2 — CID 50857501

IUPACN-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine
SMILESCc1cc(/C=N/c2cccc(I)c2)cn1-c1ccccc1
InChIInChI=1S/C18H15IN2/c1-14-10-15(12-20-17-7-5-6-16(19)11-17)13-21(14)18-8-3-2-4-9-18/h2-13H,1H3/b20-12+
InChIKeyXUTPLKXGDNOAOH-UDWIEESQSA-N
MW386.24 g/mol
LogP5.14
Rot. Bonds3

About N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine

N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine (PubChem CID 50857501) has the molecular formula C18H15IN2 and a molecular weight of 386.24 g/mol. Its IUPAC name is N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine
PubChem CID50857501
Molecular FormulaC18H15IN2
Molecular Weight386.24 g/mol
Exact Mass386.03
IUPAC NameN-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine
SMILESCc1cc(/C=N/c2cccc(I)c2)cn1-c1ccccc1
InChIInChI=1S/C18H15IN2/c1-14-10-15(12-20-17-7-5-6-16(19)11-17)13-21(14)18-8-3-2-4-9-18/h2-13H,1H3/b20-12+
InChIKeyXUTPLKXGDNOAOH-UDWIEESQSA-N
XLogP5.14
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.24
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine?
The IUPAC name of N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine (CID 50857501) is N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine?
The canonical SMILES for N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine is Cc1cc(/C=N/c2cccc(I)c2)cn1-c1ccccc1.
What is the InChIKey of N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine?
The InChIKey is XUTPLKXGDNOAOH-UDWIEESQSA-N. The full InChI is InChI=1S/C18H15IN2/c1-14-10-15(12-20-17-7-5-6-16(19)11-17)13-21(14)18-8-3-2-4-9-18/h2-13H,1H3/b20-12+.
What are the key properties of N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine?
N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine has a molecular weight of 386.24 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine is sourced from PubChem (CID 50857501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).