2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone

C18H16ClNO3 — CID 138857576

IUPAC2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone
SMILESCOc1cc2cc(C(=O)CCl)n(-c3ccccc3)c2cc1OC
InChIInChI=1S/C18H16ClNO3/c1-22-17-9-12-8-15(16(21)11-19)20(13-6-4-3-5-7-13)14(12)10-18(17)23-2/h3-10H,11H2,1-2H3
InChIKeyNLRGXAGJZFOIHW-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.07
Rot. Bonds5

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

2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone (PubChem CID 138857576) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone
PubChem CID138857576
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone
SMILESCOc1cc2cc(C(=O)CCl)n(-c3ccccc3)c2cc1OC
InChIInChI=1S/C18H16ClNO3/c1-22-17-9-12-8-15(16(21)11-19)20(13-6-4-3-5-7-13)14(12)10-18(17)23-2/h3-10H,11H2,1-2H3
InChIKeyNLRGXAGJZFOIHW-UHFFFAOYSA-N
XLogP4.07
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.07
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

1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone
CID 138857566
2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone
CID 14634670
ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate
CID 155377277
methyl 4-methoxy-1-phenylindole-2-carboxylate
CID 10493073
5,6-dimethoxy-1-phenylbenzimidazol-2-amine
CID 83008746
1-benzyl-5,6-dimethoxyindazole
CID 83414174
(1-phenylindol-2-yl)-[3-(3,4,5-trimethoxyphenyl)phenyl]methanone;sulfur dioxide
CID 161079184
1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-phenylquinazoline-2,4-dione
CID 17172499
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 110654735
1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one
CID 134912871
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654822

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone (CID 138857576) is 2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone is COc1cc2cc(C(=O)CCl)n(-c3ccccc3)c2cc1OC.
What is the InChIKey of 2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone?
The InChIKey is NLRGXAGJZFOIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-22-17-9-12-8-15(16(21)11-19)20(13-6-4-3-5-7-13)14(12)10-18(17)23-2/h3-10H,11H2,1-2H3.
What are the key properties of 2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone?
2-chloro-1-(5,6-dimethoxy-1-phenylindol-2-yl)ethanone has a molecular weight of 329.78 g/mol, XLogP of 4.07, 5 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-dimethoxy-1-phenylindol-2-yl)ethanone is sourced from PubChem (CID 138857576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).