3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one

C20H16N2O2 — CID 72539044

IUPAC3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESNCc1cccc(-c2ccc(C=C3C(=O)Nc4ccccc43)o2)c1
InChIInChI=1S/C20H16N2O2/c21-12-13-4-3-5-14(10-13)19-9-8-15(24-19)11-17-16-6-1-2-7-18(16)22-20(17)23/h1-11H,12,21H2,(H,22,23)
InChIKeyQZCIVKKBLQWBNE-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.90
Rot. Bonds3

About 3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one

3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (PubChem CID 72539044) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
PubChem CID72539044
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESNCc1cccc(-c2ccc(C=C3C(=O)Nc4ccccc43)o2)c1
InChIInChI=1S/C20H16N2O2/c21-12-13-4-3-5-14(10-13)19-9-8-15(24-19)11-17-16-6-1-2-7-18(16)22-20(17)23/h1-11H,12,21H2,(H,22,23)
InChIKeyQZCIVKKBLQWBNE-UHFFFAOYSA-N
XLogP3.90
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (CID 72539044) is 3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is NCc1cccc(-c2ccc(C=C3C(=O)Nc4ccccc43)o2)c1.
What is the InChIKey of 3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is QZCIVKKBLQWBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c21-12-13-4-3-5-14(10-13)19-9-8-15(24-19)11-17-16-6-1-2-7-18(16)22-20(17)23/h1-11H,12,21H2,(H,22,23).
What are the key properties of 3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 316.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(aminomethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 72539044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).