N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

C21H15N3O2 — CID 6883561

IUPACN-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESC#CCn1cc(/C=N/NC(=O)c2cc3ccccc3o2)c2ccccc21
InChIInChI=1S/C21H15N3O2/c1-2-11-24-14-16(17-8-4-5-9-18(17)24)13-22-23-21(25)20-12-15-7-3-6-10-19(15)26-20/h1,3-10,12-14H,11H2,(H,23,25)/b22-13+
InChIKeyJZQIDSLXLXCION-LPYMAVHISA-N
MW341.37 g/mol
LogP3.78
Rot. Bonds4

About N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 6883561) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID6883561
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC NameN-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESC#CCn1cc(/C=N/NC(=O)c2cc3ccccc3o2)c2ccccc21
InChIInChI=1S/C21H15N3O2/c1-2-11-24-14-16(17-8-4-5-9-18(17)24)13-22-23-21(25)20-12-15-7-3-6-10-19(15)26-20/h1,3-10,12-14H,11H2,(H,23,25)/b22-13+
InChIKeyJZQIDSLXLXCION-LPYMAVHISA-N
XLogP3.78
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 6883561) is N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is C#CCn1cc(/C=N/NC(=O)c2cc3ccccc3o2)c2ccccc21.
What is the InChIKey of N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is JZQIDSLXLXCION-LPYMAVHISA-N. The full InChI is InChI=1S/C21H15N3O2/c1-2-11-24-14-16(17-8-4-5-9-18(17)24)13-22-23-21(25)20-12-15-7-3-6-10-19(15)26-20/h1,3-10,12-14H,11H2,(H,23,25)/b22-13+.
What are the key properties of N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6883561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).