2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone

C12H12ClNO2 — CID 83162554

IUPAC2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone
SMILESCCOc1cccc2[nH]cc(C(=O)CCl)c12
InChIInChI=1S/C12H12ClNO2/c1-2-16-11-5-3-4-9-12(11)8(7-14-9)10(15)6-13/h3-5,7,14H,2,6H2,1H3
InChIKeyDISMGEBQKUXGCX-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.99
Rot. Bonds4

About 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone

2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone (PubChem CID 83162554) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone
PubChem CID83162554
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone
SMILESCCOc1cccc2[nH]cc(C(=O)CCl)c12
InChIInChI=1S/C12H12ClNO2/c1-2-16-11-5-3-4-9-12(11)8(7-14-9)10(15)6-13/h3-5,7,14H,2,6H2,1H3
InChIKeyDISMGEBQKUXGCX-UHFFFAOYSA-N
XLogP2.99
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-1H-indol-3-yl)-3-methylbutan-1-one
CID 83162797
2-chloro-1-(4-ethoxy-1H-indol-3-yl)propan-1-one
CID 83162396
methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate
CID 23374520
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
cyclohexyl-(4-ethoxy-1H-indol-3-yl)methanone
CID 83162479
(4-ethoxy-1H-indol-3-yl)-(furan-3-yl)methanone
CID 83163327
(4-ethoxy-1H-indol-3-yl)-(1-ethylcyclopentyl)methanone
CID 83164060
4-ethoxy-3-ethyl-1H-indole
CID 171816854
(4-ethoxy-1H-indol-3-yl)-(3-methylthiophen-2-yl)methanone
CID 83163405
1-(4-methoxy-1H-indol-3-yl)butan-1-one
CID 83163491
2-methylsulfonyl-1-(4-propoxy-1H-indol-3-yl)ethanone
CID 83162483
(3-bromothiophen-2-yl)-(4-ethoxy-1H-indol-3-yl)methanone
CID 83162872

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone (CID 83162554) is 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone is CCOc1cccc2[nH]cc(C(=O)CCl)c12.
What is the InChIKey of 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone?
The InChIKey is DISMGEBQKUXGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-2-16-11-5-3-4-9-12(11)8(7-14-9)10(15)6-13/h3-5,7,14H,2,6H2,1H3.
What are the key properties of 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone?
2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone has a molecular weight of 237.69 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 83162554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).