5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione

C15H17BrN2O3 — CID 107404952

IUPAC5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione
SMILESCC1(O)CCCN(c2cc3c(cc2Br)C(=O)C(=O)N3)CC1
InChIInChI=1S/C15H17BrN2O3/c1-15(21)3-2-5-18(6-4-15)12-8-11-9(7-10(12)16)13(19)14(20)17-11/h7-8,21H,2-6H2,1H3,(H,17,19,20)
InChIKeyVIDZONBRZWXLTH-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.33
Rot. Bonds1

About 5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione

5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione (PubChem CID 107404952) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione
PubChem CID107404952
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione
SMILESCC1(O)CCCN(c2cc3c(cc2Br)C(=O)C(=O)N3)CC1
InChIInChI=1S/C15H17BrN2O3/c1-15(21)3-2-5-18(6-4-15)12-8-11-9(7-10(12)16)13(19)14(20)17-11/h7-8,21H,2-6H2,1H3,(H,17,19,20)
InChIKeyVIDZONBRZWXLTH-UHFFFAOYSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.33
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-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione (CID 107404952) is 5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione is CC1(O)CCCN(c2cc3c(cc2Br)C(=O)C(=O)N3)CC1.
What is the InChIKey of 5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione?
The InChIKey is VIDZONBRZWXLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-15(21)3-2-5-18(6-4-15)12-8-11-9(7-10(12)16)13(19)14(20)17-11/h7-8,21H,2-6H2,1H3,(H,17,19,20).
What are the key properties of 5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione?
5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione has a molecular weight of 353.22 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione is sourced from PubChem (CID 107404952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).