2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid

C19H18BrN3O4 — CID 174988528

IUPAC2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid
SMILESO=C(O)C(CC=CCc1cc(Br)cc2c1N(c1ncccn1)CC2)C(=O)O
InChIInChI=1S/C19H18BrN3O4/c20-14-10-12(4-1-2-5-15(17(24)25)18(26)27)16-13(11-14)6-9-23(16)19-21-7-3-8-22-19/h1-3,7-8,10-11,15H,4-6,9H2,(H,24,25)(H,26,27)
InChIKeyIXXONHYKQVQGOM-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.21
Rot. Bonds7

About 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid

2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid (PubChem CID 174988528) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid
PubChem CID174988528
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid
SMILESO=C(O)C(CC=CCc1cc(Br)cc2c1N(c1ncccn1)CC2)C(=O)O
InChIInChI=1S/C19H18BrN3O4/c20-14-10-12(4-1-2-5-15(17(24)25)18(26)27)16-13(11-14)6-9-23(16)19-21-7-3-8-22-19/h1-3,7-8,10-11,15H,4-6,9H2,(H,24,25)(H,26,27)
InChIKeyIXXONHYKQVQGOM-UHFFFAOYSA-N
XLogP3.21
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid?
The IUPAC name of 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid (CID 174988528) is 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid.
What is the SMILES notation for 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid?
The canonical SMILES for 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid is O=C(O)C(CC=CCc1cc(Br)cc2c1N(c1ncccn1)CC2)C(=O)O.
What is the InChIKey of 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid?
The InChIKey is IXXONHYKQVQGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c20-14-10-12(4-1-2-5-15(17(24)25)18(26)27)16-13(11-14)6-9-23(16)19-21-7-3-8-22-19/h1-3,7-8,10-11,15H,4-6,9H2,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid?
2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid has a molecular weight of 432.27 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)but-2-enyl]propanedioic acid is sourced from PubChem (CID 174988528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).