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

C16H19BrN2O2 — CID 79343459

IUPAC5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione
SMILESCCC1CCCN(c2cc3c(cc2Br)C(=O)C(=O)N3)CC1
InChIInChI=1S/C16H19BrN2O2/c1-2-10-4-3-6-19(7-5-10)14-9-13-11(8-12(14)17)15(20)16(21)18-13/h8-10H,2-7H2,1H3,(H,18,20,21)
InChIKeyAWWWNMUMTPKUFM-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.60
Rot. Bonds2

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

5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione (PubChem CID 79343459) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione
PubChem CID79343459
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione
SMILESCCC1CCCN(c2cc3c(cc2Br)C(=O)C(=O)N3)CC1
InChIInChI=1S/C16H19BrN2O2/c1-2-10-4-3-6-19(7-5-10)14-9-13-11(8-12(14)17)15(20)16(21)18-13/h8-10H,2-7H2,1H3,(H,18,20,21)
InChIKeyAWWWNMUMTPKUFM-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-[4-(1-hydroxyethyl)piperidin-1-yl]-1H-indole-2,3-dione
CID 106836223
5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione
CID 107404952
5-bromo-6-(3,4-dimethylpyrrolidin-1-yl)-1H-indole-2,3-dione
CID 79336319
5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione
CID 79335904
5-fluoro-6-(4-methylazepan-1-yl)-1H-indole-2,3-dione
CID 80747278
5-bromo-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-indole-2,3-dione
CID 103356460
5-fluoro-6-(4-propan-2-ylpiperidin-1-yl)-1H-indole-2,3-dione
CID 103496641
5-bromo-6-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1H-indole-2,3-dione
CID 81452606
5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione
CID 79342974
6-(4-ethylpiperazin-1-yl)-5-fluoro-1H-indole-2,3-dione
CID 80747271
5-chloro-6-[3-(dimethylamino)piperidin-1-yl]-1H-indole-2,3-dione
CID 79342976
5-chloro-6-(2-ethylpiperidin-1-yl)-1H-indole-2,3-dione
CID 79336366

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione (CID 79343459) is 5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione is CCC1CCCN(c2cc3c(cc2Br)C(=O)C(=O)N3)CC1.
What is the InChIKey of 5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione?
The InChIKey is AWWWNMUMTPKUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-2-10-4-3-6-19(7-5-10)14-9-13-11(8-12(14)17)15(20)16(21)18-13/h8-10H,2-7H2,1H3,(H,18,20,21).
What are the key properties of 5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione?
5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione has a molecular weight of 351.24 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione is sourced from PubChem (CID 79343459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).