2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one

C28H17N4O4+ — CID 142611411

IUPAC2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one
SMILESO=C1C(c2c(O)c3ccccc3n2C(=O)c2ccncc2)=[N+](C(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C28H16N4O4/c33-25-19-5-1-3-7-21(19)31(27(35)17-9-13-29-14-10-17)23(25)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-11-15-30-16-12-18/h1-16H/p+1
InChIKeyBNUJOJIMEUTZDM-UHFFFAOYSA-O
MW473.47 g/mol
LogP4.00
Rot. Bonds3

About 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one

2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one (PubChem CID 142611411) has the molecular formula C28H17N4O4+ and a molecular weight of 473.47 g/mol. Its IUPAC name is 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one.

Molecular Properties

Compound Name2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one
PubChem CID142611411
Molecular FormulaC28H17N4O4+
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one
SMILESO=C1C(c2c(O)c3ccccc3n2C(=O)c2ccncc2)=[N+](C(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C28H16N4O4/c33-25-19-5-1-3-7-21(19)31(27(35)17-9-13-29-14-10-17)23(25)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-11-15-30-16-12-18/h1-16H/p+1
InChIKeyBNUJOJIMEUTZDM-UHFFFAOYSA-O
XLogP4.00
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one?
The IUPAC name of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one (CID 142611411) is 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one.
What is the SMILES notation for 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one?
The canonical SMILES for 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one is O=C1C(c2c(O)c3ccccc3n2C(=O)c2ccncc2)=[N+](C(=O)c2ccncc2)c2ccccc21.
What is the InChIKey of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one?
The InChIKey is BNUJOJIMEUTZDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H16N4O4/c33-25-19-5-1-3-7-21(19)31(27(35)17-9-13-29-14-10-17)23(25)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-11-15-30-16-12-18/h1-16H/p+1.
What are the key properties of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one?
2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one has a molecular weight of 473.47 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one is sourced from PubChem (CID 142611411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).