methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate

C40H43BrN2O4 — CID 69387075

IUPACmethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate
SMILESC=Cc1ccccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C24H25NO2.C16H18BrNO2/c1-3-16-9-7-8-12-19(16)23-22(17-10-5-4-6-11-17)20-14-13-18(24(26)27-2)15-21(20)25-23;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h3,7-9,12-15,17,25H,1,4-6,10-11H2,2H3;7-10,18H,2-6H2,1H3
InChIKeyLLOJDKRUCRFRAI-UHFFFAOYSA-N
MW695.70 g/mol
LogP11.08
Rot. Bonds6

About methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate

methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate (PubChem CID 69387075) has the molecular formula C40H43BrN2O4 and a molecular weight of 695.70 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate
PubChem CID69387075
Molecular FormulaC40H43BrN2O4
Molecular Weight695.70 g/mol
Exact Mass694.24
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate
SMILESC=Cc1ccccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C24H25NO2.C16H18BrNO2/c1-3-16-9-7-8-12-19(16)23-22(17-10-5-4-6-11-17)20-14-13-18(24(26)27-2)15-21(20)25-23;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h3,7-9,12-15,17,25H,1,4-6,10-11H2,2H3;7-10,18H,2-6H2,1H3
InChIKeyLLOJDKRUCRFRAI-UHFFFAOYSA-N
XLogP11.08
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.70
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-ethenylphenyl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate (CID 69387075) is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate is C=Cc1ccccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1.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-ethenylphenyl)-1H-indole-6-carboxylate?
The InChIKey is LLOJDKRUCRFRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2.C16H18BrNO2/c1-3-16-9-7-8-12-19(16)23-22(17-10-5-4-6-11-17)20-14-13-18(24(26)27-2)15-21(20)25-23;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h3,7-9,12-15,17,25H,1,4-6,10-11H2,2H3;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-ethenylphenyl)-1H-indole-6-carboxylate?
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate has a molecular weight of 695.70 g/mol, XLogP of 11.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-ethenylphenyl)-1H-indole-6-carboxylate is sourced from PubChem (CID 69387075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).