2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone

C20H22N2O3 — CID 845354

IUPAC2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone
SMILESCOc1ccc(NCC(=O)n2c(C)c(C)c3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O3/c1-13-14(2)22(17-8-6-5-7-16(13)17)20(23)12-21-15-9-10-18(24-3)19(11-15)25-4/h5-11,21H,12H2,1-4H3
InChIKeyOOIXDNFRBXXMIY-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.03
Rot. Bonds5

About 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone

2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone (PubChem CID 845354) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone
PubChem CID845354
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone
SMILESCOc1ccc(NCC(=O)n2c(C)c(C)c3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O3/c1-13-14(2)22(17-8-6-5-7-16(13)17)20(23)12-21-15-9-10-18(24-3)19(11-15)25-4/h5-11,21H,12H2,1-4H3
InChIKeyOOIXDNFRBXXMIY-UHFFFAOYSA-N
XLogP4.03
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone (CID 845354) is 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone is COc1ccc(NCC(=O)n2c(C)c(C)c3ccccc32)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone?
The InChIKey is OOIXDNFRBXXMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-14(2)22(17-8-6-5-7-16(13)17)20(23)12-21-15-9-10-18(24-3)19(11-15)25-4/h5-11,21H,12H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone?
2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone has a molecular weight of 338.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-1-(2,3-dimethylindol-1-yl)ethanone is sourced from PubChem (CID 845354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).