tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid

C54H50BrN2O8+ — CID 157074120

IUPACtert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1.CC(C)(C)c1ccccc1-c1ccc(Cn2ccc3cc(C(=O)O)ccc32)cc1.O=C(O)c1ccc2c(c1)C=[C+]N2.O=C=O
InChIInChI=1S/C26H25NO2.C18H19BrO2.C9H5NO2.CO2/c1-26(2,3)23-7-5-4-6-22(23)19-10-8-18(9-11-19)17-27-15-14-20-16-21(25(28)29)12-13-24(20)27;1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14;11-9(12)7-1-2-8-6(5-7)3-4-10-8;2-1-3/h4-16H,17H2,1-3H3,(H,28,29);4-11H,12H2,1-3H3;1-3,5,10H;/p+1
InChIKeyACTRYJLRWNNHFB-UHFFFAOYSA-O
MW934.90 g/mol
LogP12.56
Rot. Bonds8

About tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid

tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid (PubChem CID 157074120) has the molecular formula C54H50BrN2O8+ and a molecular weight of 934.90 g/mol. Its IUPAC name is tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid
PubChem CID157074120
Molecular FormulaC54H50BrN2O8+
Molecular Weight934.90 g/mol
Exact Mass933.27
IUPAC Nametert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1.CC(C)(C)c1ccccc1-c1ccc(Cn2ccc3cc(C(=O)O)ccc32)cc1.O=C(O)c1ccc2c(c1)C=[C+]N2.O=C=O
InChIInChI=1S/C26H25NO2.C18H19BrO2.C9H5NO2.CO2/c1-26(2,3)23-7-5-4-6-22(23)19-10-8-18(9-11-19)17-27-15-14-20-16-21(25(28)29)12-13-24(20)27;1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14;11-9(12)7-1-2-8-6(5-7)3-4-10-8;2-1-3/h4-16H,17H2,1-3H3,(H,28,29);4-11H,12H2,1-3H3;1-3,5,10H;/p+1
InChIKeyACTRYJLRWNNHFB-UHFFFAOYSA-O
XLogP12.56
TPSA152.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.90
LogP ≤ 512.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 146000259
ethyl 3-[(5-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-5-carboxylate
CID 16749195
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
3-[[6-(1H-indol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682162
3-[[6-[1-[(4-Aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 155527491
methyl 3-[(5-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-5-carboxylate
CID 137661917
3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid
CID 71456675
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
CID 158608263
1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
CID 160001396

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid?
The IUPAC name of tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid (CID 157074120) is tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid.
What is the SMILES notation for tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid?
The canonical SMILES for tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid is CC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1.CC(C)(C)c1ccccc1-c1ccc(Cn2ccc3cc(C(=O)O)ccc32)cc1.O=C(O)c1ccc2c(c1)C=[C+]N2.O=C=O.
What is the InChIKey of tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid?
The InChIKey is ACTRYJLRWNNHFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25NO2.C18H19BrO2.C9H5NO2.CO2/c1-26(2,3)23-7-5-4-6-22(23)19-10-8-18(9-11-19)17-27-15-14-20-16-21(25(28)29)12-13-24(20)27;1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14;11-9(12)7-1-2-8-6(5-7)3-4-10-8;2-1-3/h4-16H,17H2,1-3H3,(H,28,29);4-11H,12H2,1-3H3;1-3,5,10H;/p+1.
What are the key properties of tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid?
tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid has a molecular weight of 934.90 g/mol, XLogP of 12.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid is sourced from PubChem (CID 157074120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).