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

C24H15N3O4 — CID 69001913

IUPAC3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile
SMILESN#Cc1cccc2c1c(/C=C1/Oc3cc(O)cc(O)c3C1=O)cn2Cc1ccncc1
InChIInChI=1S/C24H15N3O4/c25-11-15-2-1-3-18-22(15)16(13-27(18)12-14-4-6-26-7-5-14)8-21-24(30)23-19(29)9-17(28)10-20(23)31-21/h1-10,13,28-29H,12H2/b21-8+
InChIKeyBSQLZEZSBXOKAZ-ODCIPOBUSA-N
MW409.40 g/mol
LogP3.98
Rot. Bonds3

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

3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile (PubChem CID 69001913) has the molecular formula C24H15N3O4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile.

Molecular Properties

Compound Name3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile
PubChem CID69001913
Molecular FormulaC24H15N3O4
Molecular Weight409.40 g/mol
Exact Mass409.11
IUPAC Name3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile
SMILESN#Cc1cccc2c1c(/C=C1/Oc3cc(O)cc(O)c3C1=O)cn2Cc1ccncc1
InChIInChI=1S/C24H15N3O4/c25-11-15-2-1-3-18-22(15)16(13-27(18)12-14-4-6-26-7-5-14)8-21-24(30)23-19(29)9-17(28)10-20(23)31-21/h1-10,13,28-29H,12H2/b21-8+
InChIKeyBSQLZEZSBXOKAZ-ODCIPOBUSA-N
XLogP3.98
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.98
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-(pyridin-4-ylmethyl)indole-4-carbonitrile?
The IUPAC name of 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile (CID 69001913) is 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile.
What is the SMILES notation for 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile?
The canonical SMILES for 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile is N#Cc1cccc2c1c(/C=C1/Oc3cc(O)cc(O)c3C1=O)cn2Cc1ccncc1.
What is the InChIKey of 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile?
The InChIKey is BSQLZEZSBXOKAZ-ODCIPOBUSA-N. The full InChI is InChI=1S/C24H15N3O4/c25-11-15-2-1-3-18-22(15)16(13-27(18)12-14-4-6-26-7-5-14)8-21-24(30)23-19(29)9-17(28)10-20(23)31-21/h1-10,13,28-29H,12H2/b21-8+.
What are the key properties of 3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile?
3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile has a molecular weight of 409.40 g/mol, XLogP of 3.98, 3 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-(pyridin-4-ylmethyl)indole-4-carbonitrile is sourced from PubChem (CID 69001913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).