3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one

C25H24N2O2 — CID 57136209

IUPAC3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)C(=Cc1oc3c(c1CNc1ccccc1)CCCC3)C(=O)N2
InChIInChI=1S/C25H24N2O2/c1-16-11-12-22-19(13-16)20(25(28)27-22)14-24-21(15-26-17-7-3-2-4-8-17)18-9-5-6-10-23(18)29-24/h2-4,7-8,11-14,26H,5-6,9-10,15H2,1H3,(H,27,28)
InChIKeyKPWCKAOFTJSLQK-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.57
Rot. Bonds4

About 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one

3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one (PubChem CID 57136209) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one
PubChem CID57136209
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)C(=Cc1oc3c(c1CNc1ccccc1)CCCC3)C(=O)N2
InChIInChI=1S/C25H24N2O2/c1-16-11-12-22-19(13-16)20(25(28)27-22)14-24-21(15-26-17-7-3-2-4-8-17)18-9-5-6-10-23(18)29-24/h2-4,7-8,11-14,26H,5-6,9-10,15H2,1H3,(H,27,28)
InChIKeyKPWCKAOFTJSLQK-UHFFFAOYSA-N
XLogP5.57
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.57
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-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one?
The IUPAC name of 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one (CID 57136209) is 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one?
The canonical SMILES for 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one is Cc1ccc2c(c1)C(=Cc1oc3c(c1CNc1ccccc1)CCCC3)C(=O)N2.
What is the InChIKey of 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one?
The InChIKey is KPWCKAOFTJSLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-16-11-12-22-19(13-16)20(25(28)27-22)14-24-21(15-26-17-7-3-2-4-8-17)18-9-5-6-10-23(18)29-24/h2-4,7-8,11-14,26H,5-6,9-10,15H2,1H3,(H,27,28).
What are the key properties of 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one?
3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one has a molecular weight of 384.48 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-methyl-1H-indol-2-one is sourced from PubChem (CID 57136209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).