1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine

C36H30N4O — CID 88569203

IUPAC1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine
SMILESC=C/C=C\c1c(/C=N/C=C)c(C)n(-c2ccc(Oc3ccc(-n4c5ccccc5c5cnccc54)cc3)cc2)c1C
InChIInChI=1S/C36H30N4O/c1-5-7-10-31-25(3)39(26(4)33(31)23-37-6-2)27-13-17-29(18-14-27)41-30-19-15-28(16-20-30)40-35-12-9-8-11-32(35)34-24-38-22-21-36(34)40/h5-24H,1-2H2,3-4H3/b10-7-,37-23+
InChIKeyFQTBMYPACGWIRH-FJRAMTGISA-N
MW534.66 g/mol
LogP9.14
Rot. Bonds8

About 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine

1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine (PubChem CID 88569203) has the molecular formula C36H30N4O and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine.

Molecular Properties

Compound Name1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine
PubChem CID88569203
Molecular FormulaC36H30N4O
Molecular Weight534.66 g/mol
Exact Mass534.24
IUPAC Name1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine
SMILESC=C/C=C\c1c(/C=N/C=C)c(C)n(-c2ccc(Oc3ccc(-n4c5ccccc5c5cnccc54)cc3)cc2)c1C
InChIInChI=1S/C36H30N4O/c1-5-7-10-31-25(3)39(26(4)33(31)23-37-6-2)27-13-17-29(18-14-27)41-30-19-15-28(16-20-30)40-35-12-9-8-11-32(35)34-24-38-22-21-36(34)40/h5-24H,1-2H2,3-4H3/b10-7-,37-23+
InChIKeyFQTBMYPACGWIRH-FJRAMTGISA-N
XLogP9.14
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine?
The IUPAC name of 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine (CID 88569203) is 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine.
What is the SMILES notation for 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine?
The canonical SMILES for 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine is C=C/C=C\c1c(/C=N/C=C)c(C)n(-c2ccc(Oc3ccc(-n4c5ccccc5c5cnccc54)cc3)cc2)c1C.
What is the InChIKey of 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine?
The InChIKey is FQTBMYPACGWIRH-FJRAMTGISA-N. The full InChI is InChI=1S/C36H30N4O/c1-5-7-10-31-25(3)39(26(4)33(31)23-37-6-2)27-13-17-29(18-14-27)41-30-19-15-28(16-20-30)40-35-12-9-8-11-32(35)34-24-38-22-21-36(34)40/h5-24H,1-2H2,3-4H3/b10-7-,37-23+.
What are the key properties of 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine?
1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine has a molecular weight of 534.66 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1-[4-(4-pyrido[4,3-b]indol-5-ylphenoxy)phenyl]pyrrol-3-yl]-N-ethenylmethanimine is sourced from PubChem (CID 88569203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).