1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate

C50H57Br2IN2O4 — CID 157417179

IUPAC1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate
SMILESBrc1ccccc1CCCI.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)cn(CCCc3ccccc3Br)c2c1
InChIInChI=1S/C25H28BrNO2.C16H19NO2.C9H10BrI/c1-29-25(28)20-13-14-21-22(18-8-3-2-4-9-18)17-27(24(21)16-20)15-7-11-19-10-5-6-12-23(19)26;1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;10-9-6-2-1-4-8(9)5-3-7-11/h5-6,10,12-14,16-18H,2-4,7-9,11,15H2,1H3;7-11,17H,2-6H2,1H3;1-2,4,6H,3,5,7H2
InChIKeyBOZJWMCFTZUIMP-UHFFFAOYSA-N
MW1036.73 g/mol
LogP14.69
Rot. Bonds11

About 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate

1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate (PubChem CID 157417179) has the molecular formula C50H57Br2IN2O4 and a molecular weight of 1036.73 g/mol. Its IUPAC name is 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Name1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate
PubChem CID157417179
Molecular FormulaC50H57Br2IN2O4
Molecular Weight1036.73 g/mol
Exact Mass1034.17
IUPAC Name1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate
SMILESBrc1ccccc1CCCI.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)cn(CCCc3ccccc3Br)c2c1
InChIInChI=1S/C25H28BrNO2.C16H19NO2.C9H10BrI/c1-29-25(28)20-13-14-21-22(18-8-3-2-4-9-18)17-27(24(21)16-20)15-7-11-19-10-5-6-12-23(19)26;1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;10-9-6-2-1-4-8(9)5-3-7-11/h5-6,10,12-14,16-18H,2-4,7-9,11,15H2,1H3;7-11,17H,2-6H2,1H3;1-2,4,6H,3,5,7H2
InChIKeyBOZJWMCFTZUIMP-UHFFFAOYSA-N
XLogP14.69
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.73
LogP ≤ 514.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

DIM-C-pPhCO2Me
CID 15637614
methyl 3-bromo-1H-indole-6-carboxylate
CID 53393248
methyl 1-[(Z)-3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate
CID 89511963
methyl 1-[(E)-3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate
CID 89511964
Methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate
CID 123408376
methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate
CID 139526186
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
CID 158608263
6-Bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;carbon monoxide;ethyl 5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
CID 159965960
methyl 3-cyclohexyl-1-[(E)-3-[5-fluoro-2-(methylidene-lambda3-bromanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]indole-6-carboxylate
CID 163845423
methyl 3-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indole-6-carboxylate
CID 170951009
Methyl 7-bromo-1h-indole-6-carboxylate
CID 154729508
ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate
CID 134954372

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate?
The IUPAC name of 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate (CID 157417179) is 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate.
What is the SMILES notation for 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate?
The canonical SMILES for 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate is Brc1ccccc1CCCI.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)cn(CCCc3ccccc3Br)c2c1.
What is the InChIKey of 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate?
The InChIKey is BOZJWMCFTZUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO2.C16H19NO2.C9H10BrI/c1-29-25(28)20-13-14-21-22(18-8-3-2-4-9-18)17-27(24(21)16-20)15-7-11-19-10-5-6-12-23(19)26;1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;10-9-6-2-1-4-8(9)5-3-7-11/h5-6,10,12-14,16-18H,2-4,7-9,11,15H2,1H3;7-11,17H,2-6H2,1H3;1-2,4,6H,3,5,7H2.
What are the key properties of 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate?
1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate has a molecular weight of 1036.73 g/mol, XLogP of 14.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate is sourced from PubChem (CID 157417179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).