2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one

C34H23N2O4- — CID 158088094

IUPAC2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one
SMILESO=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.[O-]C1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C17H13NO2.C17H11NO2/c2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15/h1-8,18-20H,9H2;1-8,18H,9H2/p-1/b;15-13-
InChIKeyFNTKNYNDQCREDA-SBAYNDRKSA-M
MW523.57 g/mol
LogP5.65
Rot. Bonds1

About 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one

2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one (PubChem CID 158088094) has the molecular formula C34H23N2O4- and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one.

Molecular Properties

Compound Name2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one
PubChem CID158088094
Molecular FormulaC34H23N2O4-
Molecular Weight523.57 g/mol
Exact Mass523.17
IUPAC Name2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one
SMILESO=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.[O-]C1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C17H13NO2.C17H11NO2/c2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15/h1-8,18-20H,9H2;1-8,18H,9H2/p-1/b;15-13-
InChIKeyFNTKNYNDQCREDA-SBAYNDRKSA-M
XLogP5.65
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one?
The IUPAC name of 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one (CID 158088094) is 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one.
What is the SMILES notation for 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one?
The canonical SMILES for 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one is O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.[O-]C1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21.
What is the InChIKey of 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one?
The InChIKey is FNTKNYNDQCREDA-SBAYNDRKSA-M. The full InChI is InChI=1S/C17H13NO2.C17H11NO2/c2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15/h1-8,18-20H,9H2;1-8,18H,9H2/p-1/b;15-13-.
What are the key properties of 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one?
2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one has a molecular weight of 523.57 g/mol, XLogP of 5.65, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one is sourced from PubChem (CID 158088094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).