methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate

C20H24BrNO4 — CID 58765213

IUPACmethyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate
SMILESCCOC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C20H24BrNO4/c1-3-26-17(23)12-22-16-11-14(20(24)25-2)9-10-15(16)18(19(22)21)13-7-5-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3
InChIKeyCREXRYSSRHNKIH-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.80
Rot. Bonds5

About methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate

methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate (PubChem CID 58765213) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate
PubChem CID58765213
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate
SMILESCCOC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C20H24BrNO4/c1-3-26-17(23)12-22-16-11-14(20(24)25-2)9-10-15(16)18(19(22)21)13-7-5-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3
InChIKeyCREXRYSSRHNKIH-UHFFFAOYSA-N
XLogP4.80
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate (CID 58765213) is methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate is CCOC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate?
The InChIKey is CREXRYSSRHNKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4/c1-3-26-17(23)12-22-16-11-14(20(24)25-2)9-10-15(16)18(19(22)21)13-7-5-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate is sourced from PubChem (CID 58765213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).