6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione

C17H22N2O2 — CID 81301421

IUPAC6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione
SMILESCCC1CCCN(c2ccc3c(c2)N(C)C(=O)C3=O)CC1
InChIInChI=1S/C17H22N2O2/c1-3-12-5-4-9-19(10-8-12)13-6-7-14-15(11-13)18(2)17(21)16(14)20/h6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyKDWUNORPUMVTND-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.86
Rot. Bonds2

About 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione

6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione (PubChem CID 81301421) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione.

Molecular Properties

Compound Name6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione
PubChem CID81301421
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione
SMILESCCC1CCCN(c2ccc3c(c2)N(C)C(=O)C3=O)CC1
InChIInChI=1S/C17H22N2O2/c1-3-12-5-4-9-19(10-8-12)13-6-7-14-15(11-13)18(2)17(21)16(14)20/h6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyKDWUNORPUMVTND-UHFFFAOYSA-N
XLogP2.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione?
The IUPAC name of 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione (CID 81301421) is 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione.
What is the SMILES notation for 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione?
The canonical SMILES for 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione is CCC1CCCN(c2ccc3c(c2)N(C)C(=O)C3=O)CC1.
What is the InChIKey of 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione?
The InChIKey is KDWUNORPUMVTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-12-5-4-9-19(10-8-12)13-6-7-14-15(11-13)18(2)17(21)16(14)20/h6-7,11-12H,3-5,8-10H2,1-2H3.
What are the key properties of 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione?
6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione has a molecular weight of 286.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione is sourced from PubChem (CID 81301421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).