5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile

C16H12N2O3 — CID 71176607

IUPAC5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H12N2O3/c1-21-12-4-2-11(3-5-12)18-9-10(8-17)13-6-15(19)16(20)7-14(13)18/h2-7,9,19-20H,1H3
InChIKeyLHZUGKBGPYHGQP-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.92
Rot. Bonds2

About 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile

5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile (PubChem CID 71176607) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
PubChem CID71176607
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H12N2O3/c1-21-12-4-2-11(3-5-12)18-9-10(8-17)13-6-15(19)16(20)7-14(13)18/h2-7,9,19-20H,1H3
InChIKeyLHZUGKBGPYHGQP-UHFFFAOYSA-N
XLogP2.92
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile?
The IUPAC name of 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile (CID 71176607) is 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile.
What is the SMILES notation for 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile?
The canonical SMILES for 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile is COc1ccc(-n2cc(C#N)c3cc(O)c(O)cc32)cc1.
What is the InChIKey of 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile?
The InChIKey is LHZUGKBGPYHGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-21-12-4-2-11(3-5-12)18-9-10(8-17)13-6-15(19)16(20)7-14(13)18/h2-7,9,19-20H,1H3.
What are the key properties of 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile?
5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile has a molecular weight of 280.28 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile is sourced from PubChem (CID 71176607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).