5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione

C16H19ClN2O2 — CID 79342974

IUPAC5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione
SMILESCC1(C)CCCN(c2cc3c(cc2Cl)C(=O)C(=O)N3)CC1
InChIInChI=1S/C16H19ClN2O2/c1-16(2)4-3-6-19(7-5-16)13-9-12-10(8-11(13)17)14(20)15(21)18-12/h8-9H,3-7H2,1-2H3,(H,18,20,21)
InChIKeyPQTUTGGLEFTFFE-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.49
Rot. Bonds1

About 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione

5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione (PubChem CID 79342974) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione
PubChem CID79342974
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione
SMILESCC1(C)CCCN(c2cc3c(cc2Cl)C(=O)C(=O)N3)CC1
InChIInChI=1S/C16H19ClN2O2/c1-16(2)4-3-6-19(7-5-16)13-9-12-10(8-11(13)17)14(20)15(21)18-12/h8-9H,3-7H2,1-2H3,(H,18,20,21)
InChIKeyPQTUTGGLEFTFFE-UHFFFAOYSA-N
XLogP3.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione with MolForge

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Related Compounds

5-chloro-6-[3-(dimethylamino)piperidin-1-yl]-1H-indole-2,3-dione
CID 79342976
5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione
CID 107404952
5-chloro-6-(2-ethylpiperidin-1-yl)-1H-indole-2,3-dione
CID 79336366
5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione
CID 79336846
5-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1H-indole-2,3-dione
CID 104958978
5-chloro-6-(2-propan-2-ylpyrrolidin-1-yl)-1H-indole-2,3-dione
CID 79336233
5-chloro-6-(2,5-dimethylpiperidin-1-yl)-1H-indole-2,3-dione
CID 79336164
5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione
CID 79343459
5-chloro-6-(2-methyl-3-oxopiperazin-1-yl)-1H-indole-2,3-dione
CID 79335956
5-chloro-6-(3,3-dimethylpiperidin-1-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79335870
5-bromo-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-indole-2,3-dione
CID 103356460
1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol
CID 65282858

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione (CID 79342974) is 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione is CC1(C)CCCN(c2cc3c(cc2Cl)C(=O)C(=O)N3)CC1.
What is the InChIKey of 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione?
The InChIKey is PQTUTGGLEFTFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-16(2)4-3-6-19(7-5-16)13-9-12-10(8-11(13)17)14(20)15(21)18-12/h8-9H,3-7H2,1-2H3,(H,18,20,21).
What are the key properties of 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione?
5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione has a molecular weight of 306.79 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(4,4-dimethylazepan-1-yl)-1H-indole-2,3-dione is sourced from PubChem (CID 79342974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).