methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate

C20H25BrN2O3 — CID 21105286

IUPACmethyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)N(C)C)c2c1
InChIInChI=1S/C20H25BrN2O3/c1-22(2)17(24)12-23-16-11-14(20(25)26-3)9-10-15(16)18(19(23)21)13-7-5-4-6-8-13/h9-11,13H,4-8,12H2,1-3H3
InChIKeyJCCVHFRUGAFMMU-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.33
Rot. Bonds4

About methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate

methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate (PubChem CID 21105286) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate
PubChem CID21105286
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)N(C)C)c2c1
InChIInChI=1S/C20H25BrN2O3/c1-22(2)17(24)12-23-16-11-14(20(25)26-3)9-10-15(16)18(19(23)21)13-7-5-4-6-8-13/h9-11,13H,4-8,12H2,1-3H3
InChIKeyJCCVHFRUGAFMMU-UHFFFAOYSA-N
XLogP4.33
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate (CID 21105286) is methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)N(C)C)c2c1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate?
The InChIKey is JCCVHFRUGAFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-22(2)17(24)12-23-16-11-14(20(25)26-3)9-10-15(16)18(19(23)21)13-7-5-4-6-8-13/h9-11,13H,4-8,12H2,1-3H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate has a molecular weight of 421.34 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylate is sourced from PubChem (CID 21105286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).