5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione

C13H15BrN2O4 — CID 79336385

IUPAC5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione
SMILESCOCC(O)CN(C)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C13H15BrN2O4/c1-16(5-7(17)6-20-2)11-4-10-8(3-9(11)14)12(18)13(19)15-10/h3-4,7,17H,5-6H2,1-2H3,(H,15,18,19)
InChIKeyPDFVHQJUSULEJU-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.03
Rot. Bonds5

About 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione

5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione (PubChem CID 79336385) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione
PubChem CID79336385
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione
SMILESCOCC(O)CN(C)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C13H15BrN2O4/c1-16(5-7(17)6-20-2)11-4-10-8(3-9(11)14)12(18)13(19)15-10/h3-4,7,17H,5-6H2,1-2H3,(H,15,18,19)
InChIKeyPDFVHQJUSULEJU-UHFFFAOYSA-N
XLogP1.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione (CID 79336385) is 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione is COCC(O)CN(C)c1cc2c(cc1Br)C(=O)C(=O)N2.
What is the InChIKey of 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione?
The InChIKey is PDFVHQJUSULEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-16(5-7(17)6-20-2)11-4-10-8(3-9(11)14)12(18)13(19)15-10/h3-4,7,17H,5-6H2,1-2H3,(H,15,18,19).
What are the key properties of 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione?
5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione has a molecular weight of 343.18 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione is sourced from PubChem (CID 79336385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).