2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone

C12H12ClNO3 — CID 14634670

IUPAC2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone
SMILESCOc1cc2ccn(C(=O)CCl)c2cc1OC
InChIInChI=1S/C12H12ClNO3/c1-16-10-5-8-3-4-14(12(15)7-13)9(8)6-11(10)17-2/h3-6H,7H2,1-2H3
InChIKeyODDCOGXBTLPSBR-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.54
Rot. Bonds3

About 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone

2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone (PubChem CID 14634670) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone
PubChem CID14634670
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone
SMILESCOc1cc2ccn(C(=O)CCl)c2cc1OC
InChIInChI=1S/C12H12ClNO3/c1-16-10-5-8-3-4-14(12(15)7-13)9(8)6-11(10)17-2/h3-6H,7H2,1-2H3
InChIKeyODDCOGXBTLPSBR-UHFFFAOYSA-N
XLogP2.54
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(5-methylindol-1-yl)ethanone
CID 134909164
(5,6-dimethoxyindol-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 10381778
1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone
CID 71072893
(1-propanoylindol-6-yl) 2-chloroacetate
CID 86002827
2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone
CID 138857576
5,6-dimethoxy-1-propan-2-ylindole
CID 134890484
1-[(4-chlorophenyl)methyl]-5,6-dimethoxyindole
CID 22256781
3-(6-chloro-5-methoxyindol-1-yl)propanoic acid
CID 82499558
3-(6-chloro-5-methoxyindol-1-yl)propan-1-ol
CID 83944491
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
3-(5,6-dimethoxyindol-1-yl)propanenitrile
CID 21216857
5-methoxyindole-1-carboxylic acid
CID 68566461

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone (CID 14634670) is 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone is COc1cc2ccn(C(=O)CCl)c2cc1OC.
What is the InChIKey of 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone?
The InChIKey is ODDCOGXBTLPSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-16-10-5-8-3-4-14(12(15)7-13)9(8)6-11(10)17-2/h3-6H,7H2,1-2H3.
What are the key properties of 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone?
2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone has a molecular weight of 253.69 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone is sourced from PubChem (CID 14634670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).