2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one

C27H16N5O4+ — CID 162510779

IUPAC2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one
SMILESO=C1C(c2c(O)c3ccccc3n2C(=O)c2cccnc2)=[N+](C(=O)c2cnccn2)c2ccccc21
InChIInChI=1S/C27H15N5O4/c33-24-17-7-1-3-9-20(17)31(26(35)16-6-5-11-28-14-16)22(24)23-25(34)18-8-2-4-10-21(18)32(23)27(36)19-15-29-12-13-30-19/h1-15H/p+1
InChIKeyVMHLXCUYAVICJF-UHFFFAOYSA-O
MW474.46 g/mol
LogP3.39
Rot. Bonds3

About 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one

2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one (PubChem CID 162510779) has the molecular formula C27H16N5O4+ and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one.

Molecular Properties

Compound Name2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one
PubChem CID162510779
Molecular FormulaC27H16N5O4+
Molecular Weight474.46 g/mol
Exact Mass474.12
IUPAC Name2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one
SMILESO=C1C(c2c(O)c3ccccc3n2C(=O)c2cccnc2)=[N+](C(=O)c2cnccn2)c2ccccc21
InChIInChI=1S/C27H15N5O4/c33-24-17-7-1-3-9-20(17)31(26(35)16-6-5-11-28-14-16)22(24)23-25(34)18-8-2-4-10-21(18)32(23)27(36)19-15-29-12-13-30-19/h1-15H/p+1
InChIKeyVMHLXCUYAVICJF-UHFFFAOYSA-O
XLogP3.39
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one?
The IUPAC name of 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one (CID 162510779) is 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one.
What is the SMILES notation for 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one?
The canonical SMILES for 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one is O=C1C(c2c(O)c3ccccc3n2C(=O)c2cccnc2)=[N+](C(=O)c2cnccn2)c2ccccc21.
What is the InChIKey of 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one?
The InChIKey is VMHLXCUYAVICJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H15N5O4/c33-24-17-7-1-3-9-20(17)31(26(35)16-6-5-11-28-14-16)22(24)23-25(34)18-8-2-4-10-21(18)32(23)27(36)19-15-29-12-13-30-19/h1-15H/p+1.
What are the key properties of 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one?
2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one has a molecular weight of 474.46 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-(pyridine-3-carbonyl)indol-2-yl]-1-(pyrazine-2-carbonyl)indol-1-ium-3-one is sourced from PubChem (CID 162510779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).