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

C24H21BrN2O2 — CID 57130110

IUPAC3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2C1=Cc1oc2c(c1CNc1ccccc1)CCCC2
InChIInChI=1S/C24H21BrN2O2/c25-15-10-11-21-18(12-15)19(24(28)27-21)13-23-20(14-26-16-6-2-1-3-7-16)17-8-4-5-9-22(17)29-23/h1-3,6-7,10-13,26H,4-5,8-9,14H2,(H,27,28)
InChIKeyAPLUMQWPJQJGCN-UHFFFAOYSA-N
MW449.35 g/mol
LogP6.03
Rot. Bonds4

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

3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one (PubChem CID 57130110) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one
PubChem CID57130110
Molecular FormulaC24H21BrN2O2
Molecular Weight449.35 g/mol
Exact Mass448.08
IUPAC Name3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2C1=Cc1oc2c(c1CNc1ccccc1)CCCC2
InChIInChI=1S/C24H21BrN2O2/c25-15-10-11-21-18(12-15)19(24(28)27-21)13-23-20(14-26-16-6-2-1-3-7-16)17-8-4-5-9-22(17)29-23/h1-3,6-7,10-13,26H,4-5,8-9,14H2,(H,27,28)
InChIKeyAPLUMQWPJQJGCN-UHFFFAOYSA-N
XLogP6.03
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 56.03
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-bromo-1H-indol-2-one?
The IUPAC name of 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one (CID 57130110) is 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one.
What is the SMILES notation for 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one?
The canonical SMILES for 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one is O=C1Nc2ccc(Br)cc2C1=Cc1oc2c(c1CNc1ccccc1)CCCC2.
What is the InChIKey of 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one?
The InChIKey is APLUMQWPJQJGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O2/c25-15-10-11-21-18(12-15)19(24(28)27-21)13-23-20(14-26-16-6-2-1-3-7-16)17-8-4-5-9-22(17)29-23/h1-3,6-7,10-13,26H,4-5,8-9,14H2,(H,27,28).
What are the key properties of 3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one?
3-[[3-(anilinomethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-1H-indol-2-one has a molecular weight of 449.35 g/mol, XLogP of 6.03, 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-bromo-1H-indol-2-one is sourced from PubChem (CID 57130110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).