1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate

C36H34BrN2O4+ — CID 157351394

IUPAC1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
SMILESBrCC1=CC=C[C+]=C1.COC(=O)c1c(C)[nH]c2ccccc12.Cc1c(C)n(Cc2ccccc2)c2ccccc12.O=C=O
InChIInChI=1S/C17H17N.C11H11NO2.C7H6Br.CO2/c1-13-14(2)18(12-15-8-4-3-5-9-15)17-11-7-6-10-16(13)17;1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7;8-6-7-4-2-1-3-5-7;2-1-3/h3-11H,12H2,1-2H3;3-6,12H,1-2H3;1-2,4-5H,6H2;/q;;+1;
InChIKeyBHOOYFXNEPUCDQ-UHFFFAOYSA-N
MW638.58 g/mol
LogP8.22
Rot. Bonds4

About 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate

1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate (PubChem CID 157351394) has the molecular formula C36H34BrN2O4+ and a molecular weight of 638.58 g/mol. Its IUPAC name is 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
PubChem CID157351394
Molecular FormulaC36H34BrN2O4+
Molecular Weight638.58 g/mol
Exact Mass637.17
IUPAC Name1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
SMILESBrCC1=CC=C[C+]=C1.COC(=O)c1c(C)[nH]c2ccccc12.Cc1c(C)n(Cc2ccccc2)c2ccccc12.O=C=O
InChIInChI=1S/C17H17N.C11H11NO2.C7H6Br.CO2/c1-13-14(2)18(12-15-8-4-3-5-9-15)17-11-7-6-10-16(13)17;1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7;8-6-7-4-2-1-3-5-7;2-1-3/h3-11H,12H2,1-2H3;3-6,12H,1-2H3;1-2,4-5H,6H2;/q;;+1;
InChIKeyBHOOYFXNEPUCDQ-UHFFFAOYSA-N
XLogP8.22
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-({3-[(tert-butoxy)carbonyl]-1-methyl-1H-indol-2-yl}diselanyl)-1-methyl-1H-indole-3-carboxylate
CID 5328098
5-Benzyl-3-phenylpyrano[4,3-b]indol-1(5h)-one
CID 101451954
methyl 3-{1-methyl-2-[1-methyl-3-(3-methyloxycarbonylphenylcarbamoyl)-1H-2-indolyldisulfanyl]-1H-3-indolylcarboxamido}benzoate
CID 10327196
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
methyl 2-{1-methyl-2-[1-methyl-3-(2-methyloxycarbonylphenylcarbamoyl)-1H-2-indolyldisulfanyl]-1H-3-indolylcarboxamido}benzoate0.5 H2O
CID 10032479
Ethyl 2-phenyl-1H-indole-3-carboxylate
CID 11277085
Methyl 2-phenyl-1H-indole-3-carboxylate
CID 11379731
methyl 6-fluoro-2-phenyl-1H-indole-3-carboxylate
CID 73292130
benzyl 2-methyl-1H-indole-3-carboxylate
CID 51559584
Methyl 2-bromo-1H-indole-3-carboxylate
CID 89739680
Tropisetron Impurity 2
CID 129794713
methyl 2-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-indole-3-carboxylate
CID 155548376

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate?
The IUPAC name of 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate (CID 157351394) is 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate is BrCC1=CC=C[C+]=C1.COC(=O)c1c(C)[nH]c2ccccc12.Cc1c(C)n(Cc2ccccc2)c2ccccc12.O=C=O.
What is the InChIKey of 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate?
The InChIKey is BHOOYFXNEPUCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N.C11H11NO2.C7H6Br.CO2/c1-13-14(2)18(12-15-8-4-3-5-9-15)17-11-7-6-10-16(13)17;1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7;8-6-7-4-2-1-3-5-7;2-1-3/h3-11H,12H2,1-2H3;3-6,12H,1-2H3;1-2,4-5H,6H2;/q;;+1;.
What are the key properties of 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate?
1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate has a molecular weight of 638.58 g/mol, XLogP of 8.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 157351394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).