methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate

C39H43BrN2O5 — CID 69094368

IUPACmethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CO)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C23H25NO3.C16H18BrNO2/c1-27-23(26)16-11-12-19-20(13-16)24-22(18-10-6-5-9-17(18)14-25)21(19)15-7-3-2-4-8-15;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h5-6,9-13,15,24-25H,2-4,7-8,14H2,1H3;7-10,18H,2-6H2,1H3
InChIKeyBYLBZMUQIZOKIK-UHFFFAOYSA-N
MW699.69 g/mol
LogP9.93
Rot. Bonds6

About methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate

methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate (PubChem CID 69094368) has the molecular formula C39H43BrN2O5 and a molecular weight of 699.69 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate
PubChem CID69094368
Molecular FormulaC39H43BrN2O5
Molecular Weight699.69 g/mol
Exact Mass698.24
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CO)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C23H25NO3.C16H18BrNO2/c1-27-23(26)16-11-12-19-20(13-16)24-22(18-10-6-5-9-17(18)14-25)21(19)15-7-3-2-4-8-15;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h5-6,9-13,15,24-25H,2-4,7-8,14H2,1H3;7-10,18H,2-6H2,1H3
InChIKeyBYLBZMUQIZOKIK-UHFFFAOYSA-N
XLogP9.93
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.69
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate (CID 69094368) is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CO)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate?
The InChIKey is BYLBZMUQIZOKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3.C16H18BrNO2/c1-27-23(26)16-11-12-19-20(13-16)24-22(18-10-6-5-9-17(18)14-25)21(19)15-7-3-2-4-8-15;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h5-6,9-13,15,24-25H,2-4,7-8,14H2,1H3;7-10,18H,2-6H2,1H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate has a molecular weight of 699.69 g/mol, XLogP of 9.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 69094368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).