3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C26H25N3O3 — CID 59190179

IUPAC3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C1Nc2ccccc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIInChI=1S/C26H25N3O3/c30-25(27-12-15-29-13-3-4-14-29)19-7-5-6-18(16-19)24-11-10-20(32-24)17-22-21-8-1-2-9-23(21)28-26(22)31/h1-2,5-11,16-17H,3-4,12-15H2,(H,27,30)(H,28,31)/b22-17+
InChIKeyBXARPOFIKWMNCB-OQKWZONESA-N
MW427.50 g/mol
LogP4.26
Rot. Bonds6

About 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 59190179) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID59190179
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C1Nc2ccccc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIInChI=1S/C26H25N3O3/c30-25(27-12-15-29-13-3-4-14-29)19-7-5-6-18(16-19)24-11-10-20(32-24)17-22-21-8-1-2-9-23(21)28-26(22)31/h1-2,5-11,16-17H,3-4,12-15H2,(H,27,30)(H,28,31)/b22-17+
InChIKeyBXARPOFIKWMNCB-OQKWZONESA-N
XLogP4.26
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 59190179) is 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C1Nc2ccccc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1.
What is the InChIKey of 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is BXARPOFIKWMNCB-OQKWZONESA-N. The full InChI is InChI=1S/C26H25N3O3/c30-25(27-12-15-29-13-3-4-14-29)19-7-5-6-18(16-19)24-11-10-20(32-24)17-22-21-8-1-2-9-23(21)28-26(22)31/h1-2,5-11,16-17H,3-4,12-15H2,(H,27,30)(H,28,31)/b22-17+.
What are the key properties of 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 427.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 59190179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).