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

C54H51BrN2O8 — CID 157386459

IUPACtert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1H-indole-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)c1ccc2[nH]ccc2c1.O=C=O
InChIInChI=1S/C26H25NO2.C18H19BrO2.C9H7NO2.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;1-5,10H,(H,11,12);
InChIKeyBLMKLTULCSSHQI-UHFFFAOYSA-N
MW935.91 g/mol
LogP12.84
Rot. Bonds8

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

tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1H-indole-5-carboxylic acid (PubChem CID 157386459) has the molecular formula C54H51BrN2O8 and a molecular weight of 935.91 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;1H-indole-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;1H-indole-5-carboxylic acid
PubChem CID157386459
Molecular FormulaC54H51BrN2O8
Molecular Weight935.91 g/mol
Exact Mass934.28
IUPAC Nametert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1H-indole-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)c1ccc2[nH]ccc2c1.O=C=O
InChIInChI=1S/C26H25NO2.C18H19BrO2.C9H7NO2.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;1-5,10H,(H,11,12);
InChIKeyBLMKLTULCSSHQI-UHFFFAOYSA-N
XLogP12.84
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.91
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
methyl 3-(1H-indol-3-ylmethyl)-1H-indole-5-carboxylate
CID 137656606
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

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;1H-indole-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;1H-indole-5-carboxylic acid (CID 157386459) is tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1H-indole-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;1H-indole-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;1H-indole-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)c1ccc2[nH]ccc2c1.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;1H-indole-5-carboxylic acid?
The InChIKey is BLMKLTULCSSHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2.C18H19BrO2.C9H7NO2.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;1-5,10H,(H,11,12);.
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;1H-indole-5-carboxylic acid?
tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1H-indole-5-carboxylic acid has a molecular weight of 935.91 g/mol, XLogP of 12.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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;1H-indole-5-carboxylic acid is sourced from PubChem (CID 157386459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).