N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

C17H17N3O2 — CID 6890101

IUPACN-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3ccccc3o2)c(C)n1C
InChIInChI=1S/C17H17N3O2/c1-11-8-14(12(2)20(11)3)10-18-19-17(21)16-9-13-6-4-5-7-15(13)22-16/h4-10H,1-3H3,(H,19,21)/b18-10+
InChIKeyFMXXGXPGSQVZBE-VCHYOVAHSA-N
MW295.34 g/mol
LogP3.15
Rot. Bonds3

About N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 6890101) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID6890101
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC NameN-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3ccccc3o2)c(C)n1C
InChIInChI=1S/C17H17N3O2/c1-11-8-14(12(2)20(11)3)10-18-19-17(21)16-9-13-6-4-5-7-15(13)22-16/h4-10H,1-3H3,(H,19,21)/b18-10+
InChIKeyFMXXGXPGSQVZBE-VCHYOVAHSA-N
XLogP3.15
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
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 N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 6890101) is N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is Cc1cc(/C=N/NC(=O)c2cc3ccccc3o2)c(C)n1C.
What is the InChIKey of N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is FMXXGXPGSQVZBE-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11-8-14(12(2)20(11)3)10-18-19-17(21)16-9-13-6-4-5-7-15(13)22-16/h4-10H,1-3H3,(H,19,21)/b18-10+.
What are the key properties of N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6890101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).