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

C29H20N4O4+2 — CID 147490534

IUPAC2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one
SMILESC[n+]1ccc(C(=O)[N+]2=C(c3c(O)c4ccccc4n3C(=O)c3ccncc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C29H19N4O4/c1-31-16-12-19(13-17-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-10-14-30-15-11-18/h2-17H,1H3/q+1/p+1
InChIKeyFFKYQBOJEBVZNQ-UHFFFAOYSA-O
MW488.50 g/mol
LogP3.42
Rot. Bonds3

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

2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one (PubChem CID 147490534) has the molecular formula C29H20N4O4+2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one.

Molecular Properties

Compound Name2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one
PubChem CID147490534
Molecular FormulaC29H20N4O4+2
Molecular Weight488.50 g/mol
Exact Mass488.15
IUPAC Name2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one
SMILESC[n+]1ccc(C(=O)[N+]2=C(c3c(O)c4ccccc4n3C(=O)c3ccncc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C29H19N4O4/c1-31-16-12-19(13-17-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-10-14-30-15-11-18/h2-17H,1H3/q+1/p+1
InChIKeyFFKYQBOJEBVZNQ-UHFFFAOYSA-O
XLogP3.42
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one?
The IUPAC name of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one (CID 147490534) is 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one.
What is the SMILES notation for 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one?
The canonical SMILES for 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one is C[n+]1ccc(C(=O)[N+]2=C(c3c(O)c4ccccc4n3C(=O)c3ccncc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one?
The InChIKey is FFKYQBOJEBVZNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H19N4O4/c1-31-16-12-19(13-17-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-10-14-30-15-11-18/h2-17H,1H3/q+1/p+1.
What are the key properties of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one?
2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one has a molecular weight of 488.50 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-1-ium-3-one is sourced from PubChem (CID 147490534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).