5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one

C20H10N2O2 — CID 177407103

IUPAC5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one
SMILESC#Cc1ccc2c(c1)C(=O)C(c1[nH]c3ccc(C#C)cc3c1O)=N2
InChIInChI=1S/C20H10N2O2/c1-3-11-5-7-15-13(9-11)19(23)17(21-15)18-20(24)14-10-12(4-2)6-8-16(14)22-18/h1-2,5-10,21,23H
InChIKeyNBBNGCYODGBPJO-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.15
Rot. Bonds1

About 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one

5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one (PubChem CID 177407103) has the molecular formula C20H10N2O2 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one.

Molecular Properties

Compound Name5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one
PubChem CID177407103
Molecular FormulaC20H10N2O2
Molecular Weight310.31 g/mol
Exact Mass310.07
IUPAC Name5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one
SMILESC#Cc1ccc2c(c1)C(=O)C(c1[nH]c3ccc(C#C)cc3c1O)=N2
InChIInChI=1S/C20H10N2O2/c1-3-11-5-7-15-13(9-11)19(23)17(21-15)18-20(24)14-10-12(4-2)6-8-16(14)22-18/h1-2,5-10,21,23H
InChIKeyNBBNGCYODGBPJO-UHFFFAOYSA-N
XLogP3.15
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one?
The IUPAC name of 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one (CID 177407103) is 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one.
What is the SMILES notation for 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one?
The canonical SMILES for 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one is C#Cc1ccc2c(c1)C(=O)C(c1[nH]c3ccc(C#C)cc3c1O)=N2.
What is the InChIKey of 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one?
The InChIKey is NBBNGCYODGBPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O2/c1-3-11-5-7-15-13(9-11)19(23)17(21-15)18-20(24)14-10-12(4-2)6-8-16(14)22-18/h1-2,5-10,21,23H.
What are the key properties of 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one?
5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one has a molecular weight of 310.31 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one is sourced from PubChem (CID 177407103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).