3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one

C22H17N3O2 — CID 20565147

IUPAC3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one
SMILESNc1cccc(C2(c3cc4ccccc4[nH]3)OC(=O)c3ccccc32)c1N
InChIInChI=1S/C22H17N3O2/c23-17-10-5-9-16(20(17)24)22(15-8-3-2-7-14(15)21(26)27-22)19-12-13-6-1-4-11-18(13)25-19/h1-12,25H,23-24H2
InChIKeyZSILJWQSKXMFND-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.79
Rot. Bonds2

About 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one

3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one (PubChem CID 20565147) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one
PubChem CID20565147
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one
SMILESNc1cccc(C2(c3cc4ccccc4[nH]3)OC(=O)c3ccccc32)c1N
InChIInChI=1S/C22H17N3O2/c23-17-10-5-9-16(20(17)24)22(15-8-3-2-7-14(15)21(26)27-22)19-12-13-6-1-4-11-18(13)25-19/h1-12,25H,23-24H2
InChIKeyZSILJWQSKXMFND-UHFFFAOYSA-N
XLogP3.79
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one?
The IUPAC name of 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one (CID 20565147) is 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one?
The canonical SMILES for 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one is Nc1cccc(C2(c3cc4ccccc4[nH]3)OC(=O)c3ccccc32)c1N.
What is the InChIKey of 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one?
The InChIKey is ZSILJWQSKXMFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c23-17-10-5-9-16(20(17)24)22(15-8-3-2-7-14(15)21(26)27-22)19-12-13-6-1-4-11-18(13)25-19/h1-12,25H,23-24H2.
What are the key properties of 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one?
3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one has a molecular weight of 355.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one is sourced from PubChem (CID 20565147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).