2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone

C12H12ClNO3 — CID 907553

IUPAC2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
SMILESCOc1cc2[nH]cc(C(=O)CCl)c2cc1OC
InChIInChI=1S/C12H12ClNO3/c1-16-11-3-7-8(10(15)5-13)6-14-9(7)4-12(11)17-2/h3-4,6,14H,5H2,1-2H3
InChIKeyDNAWOYJKUAXVLW-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.61
Rot. Bonds4

About 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone

2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone (PubChem CID 907553) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
PubChem CID907553
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
SMILESCOc1cc2[nH]cc(C(=O)CCl)c2cc1OC
InChIInChI=1S/C12H12ClNO3/c1-16-11-3-7-8(10(15)5-13)6-14-9(7)4-12(11)17-2/h3-4,6,14H,5H2,1-2H3
InChIKeyDNAWOYJKUAXVLW-UHFFFAOYSA-N
XLogP2.61
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone (CID 907553) is 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone is COc1cc2[nH]cc(C(=O)CCl)c2cc1OC.
What is the InChIKey of 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone?
The InChIKey is DNAWOYJKUAXVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-16-11-3-7-8(10(15)5-13)6-14-9(7)4-12(11)17-2/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone?
2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone has a molecular weight of 253.68 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 907553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).