3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide

C20H21BrN2O3 — CID 46435379

IUPAC3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(Br)c3ccccc3n2C)cc1OC
InChIInChI=1S/C20H21BrN2O3/c1-23-15-7-5-4-6-14(15)18(21)19(23)20(24)22-11-10-13-8-9-16(25-2)17(12-13)26-3/h4-9,12H,10-11H2,1-3H3,(H,22,24)
InChIKeyLCRWGBOBIRAPRR-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.93
Rot. Bonds6

About 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide

3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide (PubChem CID 46435379) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide
PubChem CID46435379
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(Br)c3ccccc3n2C)cc1OC
InChIInChI=1S/C20H21BrN2O3/c1-23-15-7-5-4-6-14(15)18(21)19(23)20(24)22-11-10-13-8-9-16(25-2)17(12-13)26-3/h4-9,12H,10-11H2,1-3H3,(H,22,24)
InChIKeyLCRWGBOBIRAPRR-UHFFFAOYSA-N
XLogP3.93
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide
CID 46490443
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266143
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54706880
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268180
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54683802
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide
CID 3532306
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide
CID 4730559
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691269
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide?
The IUPAC name of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide (CID 46435379) is 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide is COc1ccc(CCNC(=O)c2c(Br)c3ccccc3n2C)cc1OC.
What is the InChIKey of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide?
The InChIKey is LCRWGBOBIRAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-23-15-7-5-4-6-14(15)18(21)19(23)20(24)22-11-10-13-8-9-16(25-2)17(12-13)26-3/h4-9,12H,10-11H2,1-3H3,(H,22,24).
What are the key properties of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide?
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 46435379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).