1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone

C14H16ClNO3 — CID 141238892

IUPAC1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone
SMILESCOc1cc2[nH]c(C(C)=O)c(C(C)Cl)c2cc1OC
InChIInChI=1S/C14H16ClNO3/c1-7(15)13-9-5-11(18-3)12(19-4)6-10(9)16-14(13)8(2)17/h5-7,16H,1-4H3
InChIKeyHYGPYVZVKSLDGL-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.69
Rot. Bonds4

About 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone

1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone (PubChem CID 141238892) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone
PubChem CID141238892
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone
SMILESCOc1cc2[nH]c(C(C)=O)c(C(C)Cl)c2cc1OC
InChIInChI=1S/C14H16ClNO3/c1-7(15)13-9-5-11(18-3)12(19-4)6-10(9)16-14(13)8(2)17/h5-7,16H,1-4H3
InChIKeyHYGPYVZVKSLDGL-UHFFFAOYSA-N
XLogP3.69
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone?
The IUPAC name of 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone (CID 141238892) is 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone?
The canonical SMILES for 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone is COc1cc2[nH]c(C(C)=O)c(C(C)Cl)c2cc1OC.
What is the InChIKey of 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone?
The InChIKey is HYGPYVZVKSLDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-7(15)13-9-5-11(18-3)12(19-4)6-10(9)16-14(13)8(2)17/h5-7,16H,1-4H3.
What are the key properties of 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone?
1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone has a molecular weight of 281.74 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone is sourced from PubChem (CID 141238892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).