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

C41H47BrN2O6 — CID 68785925

IUPACmethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COCOc1c(C)cccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1
InChIInChI=1S/C25H29NO4.C16H18BrNO2/c1-16-8-7-11-20(24(16)30-15-28-2)23-22(17-9-5-4-6-10-17)19-13-12-18(25(27)29-3)14-21(19)26-23;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-8,11-14,17,26H,4-6,9-10,15H2,1-3H3;7-10,18H,2-6H2,1H3
InChIKeyJDTGHSSZLWXXEJ-UHFFFAOYSA-N
MW743.74 g/mol
LogP10.73
Rot. Bonds8

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

methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate (PubChem CID 68785925) has the molecular formula C41H47BrN2O6 and a molecular weight of 743.74 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate
PubChem CID68785925
Molecular FormulaC41H47BrN2O6
Molecular Weight743.74 g/mol
Exact Mass742.26
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COCOc1c(C)cccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1
InChIInChI=1S/C25H29NO4.C16H18BrNO2/c1-16-8-7-11-20(24(16)30-15-28-2)23-22(17-9-5-4-6-10-17)19-13-12-18(25(27)29-3)14-21(19)26-23;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-8,11-14,17,26H,4-6,9-10,15H2,1-3H3;7-10,18H,2-6H2,1H3
InChIKeyJDTGHSSZLWXXEJ-UHFFFAOYSA-N
XLogP10.73
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.74
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate (CID 68785925) is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COCOc1c(C)cccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate?
The InChIKey is JDTGHSSZLWXXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4.C16H18BrNO2/c1-16-8-7-11-20(24(16)30-15-28-2)23-22(17-9-5-4-6-10-17)19-13-12-18(25(27)29-3)14-21(19)26-23;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-8,11-14,17,26H,4-6,9-10,15H2,1-3H3;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-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate has a molecular weight of 743.74 g/mol, XLogP of 10.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 68785925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).