[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate

C16H18N2O2 — CID 14973211

IUPAC[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIInChI=1S/C16H18N2O2/c1-11(19)20-13-3-4-16-14(9-13)15(10-17-16)12-5-7-18(2)8-6-12/h3-5,9-10,17H,6-8H2,1-2H3
InChIKeyVUSHUJJMAWIKFI-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.81
Rot. Bonds2

About [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate

[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate (PubChem CID 14973211) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate.

Molecular Properties

Compound Name[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate
PubChem CID14973211
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIInChI=1S/C16H18N2O2/c1-11(19)20-13-3-4-16-14(9-13)15(10-17-16)12-5-7-18(2)8-6-12/h3-5,9-10,17H,6-8H2,1-2H3
InChIKeyVUSHUJJMAWIKFI-UHFFFAOYSA-N
XLogP2.81
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate?
The IUPAC name of [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate (CID 14973211) is [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate.
What is the SMILES notation for [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate?
The canonical SMILES for [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate is CC(=O)Oc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.
What is the InChIKey of [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate?
The InChIKey is VUSHUJJMAWIKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11(19)20-13-3-4-16-14(9-13)15(10-17-16)12-5-7-18(2)8-6-12/h3-5,9-10,17H,6-8H2,1-2H3.
What are the key properties of [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate?
[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate has a molecular weight of 270.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl] acetate is sourced from PubChem (CID 14973211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).