3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile

C22H19N3O4 — CID 69003131

IUPAC3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile
SMILESCN(C)CCn1cc(/C=C2/Oc3cc(O)cc(O)c3C2=O)c2c(C#N)cccc21
InChIInChI=1S/C22H19N3O4/c1-24(2)6-7-25-12-14(20-13(11-23)4-3-5-16(20)25)8-19-22(28)21-17(27)9-15(26)10-18(21)29-19/h3-5,8-10,12,26-27H,6-7H2,1-2H3/b19-8+
InChIKeyPMDIZCGQNSWNPU-UFWORHAWSA-N
MW389.41 g/mol
LogP3.10
Rot. Bonds4

About 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile

3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile (PubChem CID 69003131) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile.

Molecular Properties

Compound Name3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile
PubChem CID69003131
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile
SMILESCN(C)CCn1cc(/C=C2/Oc3cc(O)cc(O)c3C2=O)c2c(C#N)cccc21
InChIInChI=1S/C22H19N3O4/c1-24(2)6-7-25-12-14(20-13(11-23)4-3-5-16(20)25)8-19-22(28)21-17(27)9-15(26)10-18(21)29-19/h3-5,8-10,12,26-27H,6-7H2,1-2H3/b19-8+
InChIKeyPMDIZCGQNSWNPU-UFWORHAWSA-N
XLogP3.10
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile?
The IUPAC name of 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile (CID 69003131) is 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile.
What is the SMILES notation for 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile?
The canonical SMILES for 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile is CN(C)CCn1cc(/C=C2/Oc3cc(O)cc(O)c3C2=O)c2c(C#N)cccc21.
What is the InChIKey of 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile?
The InChIKey is PMDIZCGQNSWNPU-UFWORHAWSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-24(2)6-7-25-12-14(20-13(11-23)4-3-5-16(20)25)8-19-22(28)21-17(27)9-15(26)10-18(21)29-19/h3-5,8-10,12,26-27H,6-7H2,1-2H3/b19-8+.
What are the key properties of 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile?
3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile has a molecular weight of 389.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile is sourced from PubChem (CID 69003131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).