3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one

C16H7Cl4NO2 — CID 70444114

IUPAC3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one
SMILESO=C1OC(Cl)(c2cc3ccccc3[nH]2)c2c1cc(Cl)c(Cl)c2Cl
InChIInChI=1S/C16H7Cl4NO2/c17-9-6-8-12(14(19)13(9)18)16(20,23-15(8)22)11-5-7-3-1-2-4-10(7)21-11/h1-6,21H
InChIKeyXSFJWUULAKBFSN-UHFFFAOYSA-N
MW387.05 g/mol
LogP5.74
Rot. Bonds1

About 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one

3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one (PubChem CID 70444114) has the molecular formula C16H7Cl4NO2 and a molecular weight of 387.05 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one
PubChem CID70444114
Molecular FormulaC16H7Cl4NO2
Molecular Weight387.05 g/mol
Exact Mass384.92
IUPAC Name3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one
SMILESO=C1OC(Cl)(c2cc3ccccc3[nH]2)c2c1cc(Cl)c(Cl)c2Cl
InChIInChI=1S/C16H7Cl4NO2/c17-9-6-8-12(14(19)13(9)18)16(20,23-15(8)22)11-5-7-3-1-2-4-10(7)21-11/h1-6,21H
InChIKeyXSFJWUULAKBFSN-UHFFFAOYSA-N
XLogP5.74
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.05
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one?
The IUPAC name of 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one (CID 70444114) is 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one?
The canonical SMILES for 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one is O=C1OC(Cl)(c2cc3ccccc3[nH]2)c2c1cc(Cl)c(Cl)c2Cl.
What is the InChIKey of 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one?
The InChIKey is XSFJWUULAKBFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl4NO2/c17-9-6-8-12(14(19)13(9)18)16(20,23-15(8)22)11-5-7-3-1-2-4-10(7)21-11/h1-6,21H.
What are the key properties of 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one?
3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one has a molecular weight of 387.05 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloro-3-(1H-indol-2-yl)-2-benzofuran-1-one is sourced from PubChem (CID 70444114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).