2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one

C21H25NO3 — CID 70629794

IUPAC2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one
SMILESCC(C)=O.CCOc1ccc(-c2cc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C18H19NO2.C3H6O/c1-3-20-17-10-9-14(12-18(17)21-4-2)16-11-13-7-5-6-8-15(13)19-16;1-3(2)4/h5-12,19H,3-4H2,1-2H3;1-2H3
InChIKeyJDRWMHZQFLGXQS-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.23
Rot. Bonds5

About 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one

2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one (PubChem CID 70629794) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one
PubChem CID70629794
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one
SMILESCC(C)=O.CCOc1ccc(-c2cc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C18H19NO2.C3H6O/c1-3-20-17-10-9-14(12-18(17)21-4-2)16-11-13-7-5-6-8-15(13)19-16;1-3(2)4/h5-12,19H,3-4H2,1-2H3;1-2H3
InChIKeyJDRWMHZQFLGXQS-UHFFFAOYSA-N
XLogP5.23
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one?
The IUPAC name of 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one (CID 70629794) is 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one is CC(C)=O.CCOc1ccc(-c2cc3ccccc3[nH]2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one?
The InChIKey is JDRWMHZQFLGXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.C3H6O/c1-3-20-17-10-9-14(12-18(17)21-4-2)16-11-13-7-5-6-8-15(13)19-16;1-3(2)4/h5-12,19H,3-4H2,1-2H3;1-2H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one?
2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one has a molecular weight of 339.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-1H-indole;propan-2-one is sourced from PubChem (CID 70629794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).