6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione

C24H17NO4 — CID 127252797

IUPAC6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESO=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCc1ccc(O)c(O)c1
InChIInChI=1S/C24H17NO4/c26-19-10-9-14(13-20(19)27)11-12-25-22-16-6-2-3-7-17(16)23(28)21(22)15-5-1-4-8-18(15)24(25)29/h1-10,13,26-27H,11-12H2
InChIKeyRXDCEZSPFMIMEM-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.87
Rot. Bonds3

About 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione

6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127252797) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127252797
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESO=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCc1ccc(O)c(O)c1
InChIInChI=1S/C24H17NO4/c26-19-10-9-14(13-20(19)27)11-12-25-22-16-6-2-3-7-17(16)23(28)21(22)15-5-1-4-8-18(15)24(25)29/h1-10,13,26-27H,11-12H2
InChIKeyRXDCEZSPFMIMEM-UHFFFAOYSA-N
XLogP3.87
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 127252797) is 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione is O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCc1ccc(O)c(O)c1.
What is the InChIKey of 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is RXDCEZSPFMIMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4/c26-19-10-9-14(13-20(19)27)11-12-25-22-16-6-2-3-7-17(16)23(28)21(22)15-5-1-4-8-18(15)24(25)29/h1-10,13,26-27H,11-12H2.
What are the key properties of 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione?
6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 383.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127252797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).