N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C26H21N3O2 — CID 1027402

IUPACN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCc1cc(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H21N3O2/c1-17-14-20(18(2)29(17)21-9-4-3-5-10-21)16-27-28-26(30)25-15-23-22-11-7-6-8-19(22)12-13-24(23)31-25/h3-16H,1-2H3,(H,28,30)
InChIKeyQTTSMPMDQFMRSD-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.76
Rot. Bonds4

About N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 1027402) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID1027402
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCc1cc(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H21N3O2/c1-17-14-20(18(2)29(17)21-9-4-3-5-10-21)16-27-28-26(30)25-15-23-22-11-7-6-8-19(22)12-13-24(23)31-25/h3-16H,1-2H3,(H,28,30)
InChIKeyQTTSMPMDQFMRSD-UHFFFAOYSA-N
XLogP5.76
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876408
N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027827
N-[(Z)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5434120
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]furan-2-carboxamide
CID 126002888
N-[(Z)-(2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5411631
N-[(Z)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193803
N-[(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003012
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876424
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876331
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 92851030

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 1027402) is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is Cc1cc(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is QTTSMPMDQFMRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-17-14-20(18(2)29(17)21-9-4-3-5-10-21)16-27-28-26(30)25-15-23-22-11-7-6-8-19(22)12-13-24(23)31-25/h3-16H,1-2H3,(H,28,30).
What are the key properties of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 1027402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).