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

C28H29BrN2O2 — CID 57139651

IUPAC3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one
SMILESCCCC(Nc1ccccc1)c1c(C=C2C(=O)Nc3ccc(Br)c(C)c32)oc2c1CCCC2
InChIInChI=1S/C28H29BrN2O2/c1-3-9-22(30-18-10-5-4-6-11-18)27-19-12-7-8-13-24(19)33-25(27)16-20-26-17(2)21(29)14-15-23(26)31-28(20)32/h4-6,10-11,14-16,22,30H,3,7-9,12-13H2,1-2H3,(H,31,32)
InChIKeyHFZCAZXDXCKHGD-UHFFFAOYSA-N
MW505.46 g/mol
LogP7.68
Rot. Bonds6

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

3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one (PubChem CID 57139651) has the molecular formula C28H29BrN2O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one
PubChem CID57139651
Molecular FormulaC28H29BrN2O2
Molecular Weight505.46 g/mol
Exact Mass504.14
IUPAC Name3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one
SMILESCCCC(Nc1ccccc1)c1c(C=C2C(=O)Nc3ccc(Br)c(C)c32)oc2c1CCCC2
InChIInChI=1S/C28H29BrN2O2/c1-3-9-22(30-18-10-5-4-6-11-18)27-19-12-7-8-13-24(19)33-25(27)16-20-26-17(2)21(29)14-15-23(26)31-28(20)32/h4-6,10-11,14-16,22,30H,3,7-9,12-13H2,1-2H3,(H,31,32)
InChIKeyHFZCAZXDXCKHGD-UHFFFAOYSA-N
XLogP7.68
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 57.68
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-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one?
The IUPAC name of 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one (CID 57139651) is 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one?
The canonical SMILES for 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one is CCCC(Nc1ccccc1)c1c(C=C2C(=O)Nc3ccc(Br)c(C)c32)oc2c1CCCC2.
What is the InChIKey of 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one?
The InChIKey is HFZCAZXDXCKHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O2/c1-3-9-22(30-18-10-5-4-6-11-18)27-19-12-7-8-13-24(19)33-25(27)16-20-26-17(2)21(29)14-15-23(26)31-28(20)32/h4-6,10-11,14-16,22,30H,3,7-9,12-13H2,1-2H3,(H,31,32).
What are the key properties of 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one?
3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one has a molecular weight of 505.46 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-5-bromo-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57139651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).