5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione

C13H15BrN2O3 — CID 79336104

IUPAC5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione
SMILESCCCN(CCO)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C13H15BrN2O3/c1-2-3-16(4-5-17)11-7-10-8(6-9(11)14)12(18)13(19)15-10/h6-7,17H,2-5H2,1H3,(H,15,18,19)
InChIKeyNRSFYVFDCQXNPT-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.79
Rot. Bonds5

About 5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione

5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione (PubChem CID 79336104) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione
PubChem CID79336104
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione
SMILESCCCN(CCO)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C13H15BrN2O3/c1-2-3-16(4-5-17)11-7-10-8(6-9(11)14)12(18)13(19)15-10/h6-7,17H,2-5H2,1H3,(H,15,18,19)
InChIKeyNRSFYVFDCQXNPT-UHFFFAOYSA-N
XLogP1.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione (CID 79336104) is 5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione is CCCN(CCO)c1cc2c(cc1Br)C(=O)C(=O)N2.
What is the InChIKey of 5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione?
The InChIKey is NRSFYVFDCQXNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-3-16(4-5-17)11-7-10-8(6-9(11)14)12(18)13(19)15-10/h6-7,17H,2-5H2,1H3,(H,15,18,19).
What are the key properties of 5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione?
5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione has a molecular weight of 327.18 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 79336104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).