1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate

C40H43BrN2O4 — CID 158409516

IUPAC1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate
SMILESCC(Br)c1ccccc1.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(C(C)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H21NO2.C12H13NO2.C8H9Br/c1-4-23-20(22)19-15(3)21(18-13-9-8-12-17(18)19)14(2)16-10-6-5-7-11-16;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;1-7(9)8-5-3-2-4-6-8/h5-14H,4H2,1-3H3;4-7,13H,3H2,1-2H3;2-7H,1H3
InChIKeyGZCVEZPEIHPALI-UHFFFAOYSA-N
MW695.70 g/mol
LogP10.53
Rot. Bonds7

About 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate

1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate (PubChem CID 158409516) has the molecular formula C40H43BrN2O4 and a molecular weight of 695.70 g/mol. Its IUPAC name is 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate.

Molecular Properties

Compound Name1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate
PubChem CID158409516
Molecular FormulaC40H43BrN2O4
Molecular Weight695.70 g/mol
Exact Mass694.24
IUPAC Name1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate
SMILESCC(Br)c1ccccc1.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(C(C)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H21NO2.C12H13NO2.C8H9Br/c1-4-23-20(22)19-15(3)21(18-13-9-8-12-17(18)19)14(2)16-10-6-5-7-11-16;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;1-7(9)8-5-3-2-4-6-8/h5-14H,4H2,1-3H3;4-7,13H,3H2,1-2H3;2-7H,1H3
InChIKeyGZCVEZPEIHPALI-UHFFFAOYSA-N
XLogP10.53
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.70
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-({3-[(tert-butoxy)carbonyl]-1-methyl-1H-indol-2-yl}diselanyl)-1-methyl-1H-indole-3-carboxylate
CID 5328098
methyl 2-{1-methyl-2-[1-methyl-3-(2-methyloxycarbonylphenylcarbamoyl)-1H-2-indolyldisulfanyl]-1H-3-indolylcarboxamido}benzoate0.5 H2O
CID 10032479
1H-Indole-3-carboxylic acid 1-(1-methyl-pyrrolidin-2-ylmethyl)-propyl ester
CID 44398013
Ethyl 2-phenyl-1H-indole-3-carboxylate
CID 11277085
benzyl 2-methyl-1H-indole-3-carboxylate
CID 51559584
Tropisetron Impurity 2
CID 129794713
methyl 2-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-indole-3-carboxylate
CID 155548376
2-methyl-5-(2-pyrrolidin-1-yl-ethyl)-1H-indole-3-carboxylic Acid 1-(4-fluoro-phenyl)-ethyl Ester
CID 10111246
1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10135265
1-(3-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10160215
1-(4-fluorophenyl)ethyl 5-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylate
CID 22311942
1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
CID 23393744

Frequently Asked Questions

What is the IUPAC name of 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate?
The IUPAC name of 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate (CID 158409516) is 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate.
What is the SMILES notation for 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate?
The canonical SMILES for 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate is CC(Br)c1ccccc1.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(C(C)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate?
The InChIKey is GZCVEZPEIHPALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2.C12H13NO2.C8H9Br/c1-4-23-20(22)19-15(3)21(18-13-9-8-12-17(18)19)14(2)16-10-6-5-7-11-16;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;1-7(9)8-5-3-2-4-6-8/h5-14H,4H2,1-3H3;4-7,13H,3H2,1-2H3;2-7H,1H3.
What are the key properties of 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate?
1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate has a molecular weight of 695.70 g/mol, XLogP of 10.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate is sourced from PubChem (CID 158409516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).