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

C48H53BrN2O5 — CID 158618772

IUPACmethyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CCBr)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CCO)[nH]c2c1
InChIInChI=1S/C24H26BrNO2.C24H27NO3/c1-28-24(27)18-11-12-20-21(15-18)26-23(22(20)17-8-3-2-4-9-17)19-10-6-5-7-16(19)13-14-25;1-28-24(27)18-11-12-20-21(15-18)25-23(22(20)17-8-3-2-4-9-17)19-10-6-5-7-16(19)13-14-26/h5-7,10-12,15,17,26H,2-4,8-9,13-14H2,1H3;5-7,10-12,15,17,25-26H,2-4,8-9,13-14H2,1H3
InChIKeyHXSNYEGUAVTCMW-UHFFFAOYSA-N
MW817.87 g/mol
LogP11.81
Rot. Bonds10

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

methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate (PubChem CID 158618772) has the molecular formula C48H53BrN2O5 and a molecular weight of 817.87 g/mol. Its IUPAC name is methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate
PubChem CID158618772
Molecular FormulaC48H53BrN2O5
Molecular Weight817.87 g/mol
Exact Mass816.31
IUPAC Namemethyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CCBr)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CCO)[nH]c2c1
InChIInChI=1S/C24H26BrNO2.C24H27NO3/c1-28-24(27)18-11-12-20-21(15-18)26-23(22(20)17-8-3-2-4-9-17)19-10-6-5-7-16(19)13-14-25;1-28-24(27)18-11-12-20-21(15-18)25-23(22(20)17-8-3-2-4-9-17)19-10-6-5-7-16(19)13-14-26/h5-7,10-12,15,17,26H,2-4,8-9,13-14H2,1H3;5-7,10-12,15,17,25-26H,2-4,8-9,13-14H2,1H3
InChIKeyHXSNYEGUAVTCMW-UHFFFAOYSA-N
XLogP11.81
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.87
LogP ≤ 511.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate with MolForge

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Related Compounds

diethyl 2-[6-(5-methylnaphthalen-2-yl)-1H-indol-2-yl]-4,6-di(propan-2-yl)benzene-1,3-dicarboxylate
CID 156009954
Methyl 4-isobutyl-9H-carbazole-2-carboxylate
CID 373651
4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid
CID 50925638
methyl 3-cyclohexyl-2-(2-vinylphenyl)1H-indole-6-carboxylate
CID 58765232
ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate
CID 11245638
Ethyl 6-formyl-5,11-dihydroindolo[3,2-b]carbazole-12-carboxylate
CID 15418253
Diethyl 5,11-dihydroindolo[3,2-b]carbazole-6,12-dicarboxylate
CID 15418256
Ethyl 6-(hydroxymethyl)-5,11-dihydroindolo[3,2-b]carbazole-12-carboxylate
CID 15418257
methyl 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoate
CID 21793280
ethyl 11H-benzo[a]carbazole-6-carboxylate
CID 56956649
methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate
CID 102257075
2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid
CID 134906865

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate (CID 158618772) is methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CCBr)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CCO)[nH]c2c1.
What is the InChIKey of methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate?
The InChIKey is HXSNYEGUAVTCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO2.C24H27NO3/c1-28-24(27)18-11-12-20-21(15-18)26-23(22(20)17-8-3-2-4-9-17)19-10-6-5-7-16(19)13-14-25;1-28-24(27)18-11-12-20-21(15-18)25-23(22(20)17-8-3-2-4-9-17)19-10-6-5-7-16(19)13-14-26/h5-7,10-12,15,17,26H,2-4,8-9,13-14H2,1H3;5-7,10-12,15,17,25-26H,2-4,8-9,13-14H2,1H3.
What are the key properties of methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate?
methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate has a molecular weight of 817.87 g/mol, XLogP of 11.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 158618772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).