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

C14H17BrN2O3 — CID 79336662

IUPAC5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione
SMILESCCCCN(CCO)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C14H17BrN2O3/c1-2-3-4-17(5-6-18)12-8-11-9(7-10(12)15)13(19)14(20)16-11/h7-8,18H,2-6H2,1H3,(H,16,19,20)
InChIKeyYLQYECLJBUQQON-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.18
Rot. Bonds6

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

5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione (PubChem CID 79336662) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione
PubChem CID79336662
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione
SMILESCCCCN(CCO)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C14H17BrN2O3/c1-2-3-4-17(5-6-18)12-8-11-9(7-10(12)15)13(19)14(20)16-11/h7-8,18H,2-6H2,1H3,(H,16,19,20)
InChIKeyYLQYECLJBUQQON-UHFFFAOYSA-N
XLogP2.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-6-nitroisatin
CID 373211
3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide
CID 55060194
2-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 61354783
7-Bromo-5-fluoro-1-(2-hydroxypropyl)indole-2,3-dione
CID 61354944
3-(5-Bromo-6-fluoro-2,3-dioxoindol-1-yl)propanamide
CID 61358133
3-(5-Bromo-6-fluoro-2,3-dioxoindol-1-yl)-2-methylpropanamide
CID 61358324
5-Bromo-6-fluoro-1-(2-hydroxyethyl)indole-2,3-dione
CID 61360274
2-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 61373342
7-Bromo-5-fluoro-1-[3-(propylamino)propyl]indole-2,3-dione
CID 61388284
5-Bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione
CID 61388303
5-Bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione
CID 61388315
5-Bromo-6-fluoro-1-[3-(methylamino)propyl]indole-2,3-dione
CID 61388327

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione (CID 79336662) is 5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione is CCCCN(CCO)c1cc2c(cc1Br)C(=O)C(=O)N2.
What is the InChIKey of 5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione?
The InChIKey is YLQYECLJBUQQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-2-3-4-17(5-6-18)12-8-11-9(7-10(12)15)13(19)14(20)16-11/h7-8,18H,2-6H2,1H3,(H,16,19,20).
What are the key properties of 5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione?
5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione has a molecular weight of 341.21 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[butyl(2-hydroxyethyl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 79336662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).