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

C19H22BrNO4 — CID 59549017

IUPACmethyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
SMILESCOC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C19H22BrNO4/c1-24-16(22)11-21-15-10-13(19(23)25-2)8-9-14(15)17(18(21)20)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3
InChIKeyXMBOTSPPBRZIPZ-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.41
Rot. Bonds4

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

methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate (PubChem CID 59549017) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
PubChem CID59549017
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
SMILESCOC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C19H22BrNO4/c1-24-16(22)11-21-15-10-13(19(23)25-2)8-9-14(15)17(18(21)20)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3
InChIKeyXMBOTSPPBRZIPZ-UHFFFAOYSA-N
XLogP4.41
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate (CID 59549017) is methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate is COC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
The InChIKey is XMBOTSPPBRZIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-24-16(22)11-21-15-10-13(19(23)25-2)8-9-14(15)17(18(21)20)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate has a molecular weight of 408.29 g/mol, XLogP of 4.41, 4 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-methoxy-2-oxoethyl)indole-6-carboxylate is sourced from PubChem (CID 59549017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).