1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one

C18H25NO2 — CID 80649085

IUPAC1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one
SMILESCCOc1ccc2[nH]cc(C(=O)CC(C)C(C)(C)C)c2c1
InChIInChI=1S/C18H25NO2/c1-6-21-13-7-8-16-14(10-13)15(11-19-16)17(20)9-12(2)18(3,4)5/h7-8,10-12,19H,6,9H2,1-5H3
InChIKeyKPXPNHZYLICNKA-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.82
Rot. Bonds5

About 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one

1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 80649085) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one
PubChem CID80649085
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one
SMILESCCOc1ccc2[nH]cc(C(=O)CC(C)C(C)(C)C)c2c1
InChIInChI=1S/C18H25NO2/c1-6-21-13-7-8-16-14(10-13)15(11-19-16)17(20)9-12(2)18(3,4)5/h7-8,10-12,19H,6,9H2,1-5H3
InChIKeyKPXPNHZYLICNKA-UHFFFAOYSA-N
XLogP4.82
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-ethoxy-1H-indol-3-yl)heptan-1-one
CID 114752203
1-(5-ethoxy-1H-indol-3-yl)-2-methylpentan-1-one
CID 80642881
3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one
CID 80642952
3-(5-ethoxy-1H-indol-3-yl)butanoic acid
CID 82277509
(5-chlorofuran-2-yl)-(5-ethoxy-1H-indol-3-yl)methanone
CID 106683863
6-ethoxy-N-(3-methylbutyl)-4-oxo-1H-quinoline-3-carboxamide
CID 18473151
(5-ethoxy-1H-indol-3-yl)-thiophen-2-ylmethanone
CID 80643738
3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one
CID 63834645
(5-ethoxy-1H-indol-3-yl)-(3-methylphenyl)methanone
CID 80649082
5-ethoxy-3-methyl-1H-indole
CID 82490542
4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80643674
(5-ethoxy-1H-indol-3-yl)-(3-methylthiophen-2-yl)methanone
CID 80643241

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one (CID 80649085) is 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one is CCOc1ccc2[nH]cc(C(=O)CC(C)C(C)(C)C)c2c1.
What is the InChIKey of 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is KPXPNHZYLICNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-6-21-13-7-8-16-14(10-13)15(11-19-16)17(20)9-12(2)18(3,4)5/h7-8,10-12,19H,6,9H2,1-5H3.
What are the key properties of 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one?
1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 287.40 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 80649085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).