methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

C16H18BrNO2 — CID 11175076

IUPACmethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C16H18BrNO2/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-10,18H,2-6H2,1H3
InChIKeyQOQJFUQDXVNLMK-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.76
Rot. Bonds2

About methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (PubChem CID 11175076) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
PubChem CID11175076
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C16H18BrNO2/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-10,18H,2-6H2,1H3
InChIKeyQOQJFUQDXVNLMK-UHFFFAOYSA-N
XLogP4.76
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (CID 11175076) is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The InChIKey is QOQJFUQDXVNLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-10,18H,2-6H2,1H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate has a molecular weight of 336.23 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate is sourced from PubChem (CID 11175076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).