2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate

C20H26BrNO2 — CID 123693531

IUPAC2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
SMILESC=C(C)Br.COC(=O)c1ccc2c(C3CCCC3)c(C)n(C)c2c1
InChIInChI=1S/C17H21NO2.C3H5Br/c1-11-16(12-6-4-5-7-12)14-9-8-13(17(19)20-3)10-15(14)18(11)2;1-3(2)4/h8-10,12H,4-7H2,1-3H3;1H2,2H3
InChIKeyWAOPFROEYXJETK-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.85
Rot. Bonds2

About 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate

2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate (PubChem CID 123693531) has the molecular formula C20H26BrNO2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate.

Molecular Properties

Compound Name2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
PubChem CID123693531
Molecular FormulaC20H26BrNO2
Molecular Weight392.34 g/mol
Exact Mass391.11
IUPAC Name2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
SMILESC=C(C)Br.COC(=O)c1ccc2c(C3CCCC3)c(C)n(C)c2c1
InChIInChI=1S/C17H21NO2.C3H5Br/c1-11-16(12-6-4-5-7-12)14-9-8-13(17(19)20-3)10-15(14)18(11)2;1-3(2)4/h8-10,12H,4-7H2,1-3H3;1H2,2H3
InChIKeyWAOPFROEYXJETK-UHFFFAOYSA-N
XLogP5.85
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide
CID 161038403
methyl 3-cyclopentyl-2-(4-methoxyphenyl)-1-methylindole-6-carboxylate
CID 59127758
methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate
CID 66969307
ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
CID 142207585
3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
CID 158309522
methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate
CID 71084687
methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate
CID 58676999
CID 87995502
CID 87995502
methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
CID 58765170
methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166836
methyl 2-bromo-1-cyclohexyl-3-methylindole-5-carboxylate
CID 58907401

Frequently Asked Questions

What is the IUPAC name of 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate?
The IUPAC name of 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate (CID 123693531) is 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate.
What is the SMILES notation for 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate?
The canonical SMILES for 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate is C=C(C)Br.COC(=O)c1ccc2c(C3CCCC3)c(C)n(C)c2c1.
What is the InChIKey of 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate?
The InChIKey is WAOPFROEYXJETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.C3H5Br/c1-11-16(12-6-4-5-7-12)14-9-8-13(17(19)20-3)10-15(14)18(11)2;1-3(2)4/h8-10,12H,4-7H2,1-3H3;1H2,2H3.
What are the key properties of 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate?
2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate has a molecular weight of 392.34 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate is sourced from PubChem (CID 123693531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).