1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C36H36BrN4O4+ — CID 157463118

IUPAC1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCC(Br)C1=CC=C[C+]=C1.COC(=O)c1c(C)[nH]c2ncccc12.COC(=O)c1c(C)n(C(C)c2ccccc2)c2ncccc12
InChIInChI=1S/C18H18N2O2.C10H10N2O2.C8H8Br/c1-12(14-8-5-4-6-9-14)20-13(2)16(18(21)22-3)15-10-7-11-19-17(15)20;1-6-8(10(13)14-2)7-4-3-5-11-9(7)12-6;1-7(9)8-5-3-2-4-6-8/h4-12H,1-3H3;3-5H,1-2H3,(H,11,12);2-3,5-7H,1H3/q;;+1
InChIKeyBUDVJUDQCJFNOO-UHFFFAOYSA-N
MW668.61 g/mol
LogP8.02
Rot. Bonds5

About 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 157463118) has the molecular formula C36H36BrN4O4+ and a molecular weight of 668.61 g/mol. Its IUPAC name is 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID157463118
Molecular FormulaC36H36BrN4O4+
Molecular Weight668.61 g/mol
Exact Mass667.19
IUPAC Name1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCC(Br)C1=CC=C[C+]=C1.COC(=O)c1c(C)[nH]c2ncccc12.COC(=O)c1c(C)n(C(C)c2ccccc2)c2ncccc12
InChIInChI=1S/C18H18N2O2.C10H10N2O2.C8H8Br/c1-12(14-8-5-4-6-9-14)20-13(2)16(18(21)22-3)15-10-7-11-19-17(15)20;1-6-8(10(13)14-2)7-4-3-5-11-9(7)12-6;1-7(9)8-5-3-2-4-6-8/h4-12H,1-3H3;3-5H,1-2H3,(H,11,12);2-3,5-7H,1H3/q;;+1
InChIKeyBUDVJUDQCJFNOO-UHFFFAOYSA-N
XLogP8.02
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.61
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate with MolForge

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Related Compounds

(3-Endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-YL 1H-pyrrolo(2,3-B)pyridine-3-carboxylate
CID 24752838
methyl 5-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 137633134
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 44629521
methyl 2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 53542986
methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634526
methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635196
methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate
CID 165391773
methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate
CID 165392011
US20240059691, Example 1248
CID 171362706
Methyl 1-(4-((2-((5-methyl-5h-indolo[2,3-b]quinolin-11-yl)amino)ethyl)amino)butyl)-1h-indole-3-carboxylate
CID 171935723
Methyl 1-(4-((3-((5-methyl-5h-indolo[2,3-b]quinolin-11-yl)amino)propyl)amino)butyl)-1h-indole-3-carboxylate
CID 171935725
methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 95146461

Frequently Asked Questions

What is the IUPAC name of 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 157463118) is 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is CC(Br)C1=CC=C[C+]=C1.COC(=O)c1c(C)[nH]c2ncccc12.COC(=O)c1c(C)n(C(C)c2ccccc2)c2ncccc12.
What is the InChIKey of 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is BUDVJUDQCJFNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.C10H10N2O2.C8H8Br/c1-12(14-8-5-4-6-9-14)20-13(2)16(18(21)22-3)15-10-7-11-19-17(15)20;1-6-8(10(13)14-2)7-4-3-5-11-9(7)12-6;1-7(9)8-5-3-2-4-6-8/h4-12H,1-3H3;3-5H,1-2H3,(H,11,12);2-3,5-7H,1H3/q;;+1.
What are the key properties of 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 668.61 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethylcyclohexatriene;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 157463118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).