ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate

C56H63BBrN3O8 — CID 157066025

IUPACethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate
SMILESCC.CC.CC.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(Cc2ccc3cc[nH]c3c2)c1.O=C(O)c1cccc(Cc2ccc3cc[nH]c3c2)c1.OB(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C17H15NO2.C16H13NO2.C9H9BrO2.C8H8BNO2.3C2H6/c1-20-17(19)15-4-2-3-12(10-15)9-13-5-6-14-7-8-18-16(14)11-13;18-16(19)14-3-1-2-11(9-14)8-12-4-5-13-6-7-17-15(13)10-12;1-12-9(11)8-4-2-3-7(5-8)6-10;11-9(12)7-2-1-6-3-4-10-8(6)5-7;3*1-2/h2-8,10-11,18H,9H2,1H3;1-7,9-10,17H,8H2,(H,18,19);2-5H,6H2,1H3;1-5,10-12H;3*1-2H3
InChIKeyABWPMDNAQIPDCC-UHFFFAOYSA-N
MW996.85 g/mol
LogP12.30
Rot. Bonds9

About ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate

ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate (PubChem CID 157066025) has the molecular formula C56H63BBrN3O8 and a molecular weight of 996.85 g/mol. Its IUPAC name is ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate.

Molecular Properties

Compound Nameethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate
PubChem CID157066025
Molecular FormulaC56H63BBrN3O8
Molecular Weight996.85 g/mol
Exact Mass995.39
IUPAC Nameethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate
SMILESCC.CC.CC.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(Cc2ccc3cc[nH]c3c2)c1.O=C(O)c1cccc(Cc2ccc3cc[nH]c3c2)c1.OB(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C17H15NO2.C16H13NO2.C9H9BrO2.C8H8BNO2.3C2H6/c1-20-17(19)15-4-2-3-12(10-15)9-13-5-6-14-7-8-18-16(14)11-13;18-16(19)14-3-1-2-11(9-14)8-12-4-5-13-6-7-17-15(13)10-12;1-12-9(11)8-4-2-3-7(5-8)6-10;11-9(12)7-2-1-6-3-4-10-8(6)5-7;3*1-2/h2-8,10-11,18H,9H2,1H3;1-7,9-10,17H,8H2,(H,18,19);2-5H,6H2,1H3;1-5,10-12H;3*1-2H3
InChIKeyABWPMDNAQIPDCC-UHFFFAOYSA-N
XLogP12.30
TPSA177.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.85
LogP ≤ 512.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate with MolForge

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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-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682160
3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid
CID 90682164
DIM-C-pPhCO2Me
CID 15637614
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-[[5-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid
CID 90682163
methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carboxylate;1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carboxylic acid
CID 157721119
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
1-(bromomethyl)-4-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 1H-indole-5-carboxylate;methyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate
CID 161979196
Methyl 4-(1H-indol-3-yl)-9H-carbazole-1-carboxylate
CID 631008

Frequently Asked Questions

What is the IUPAC name of ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate?
The IUPAC name of ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate (CID 157066025) is ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate.
What is the SMILES notation for ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate?
The canonical SMILES for ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate is CC.CC.CC.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(Cc2ccc3cc[nH]c3c2)c1.O=C(O)c1cccc(Cc2ccc3cc[nH]c3c2)c1.OB(O)c1ccc2cc[nH]c2c1.
What is the InChIKey of ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate?
The InChIKey is ABWPMDNAQIPDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C16H13NO2.C9H9BrO2.C8H8BNO2.3C2H6/c1-20-17(19)15-4-2-3-12(10-15)9-13-5-6-14-7-8-18-16(14)11-13;18-16(19)14-3-1-2-11(9-14)8-12-4-5-13-6-7-17-15(13)10-12;1-12-9(11)8-4-2-3-7(5-8)6-10;11-9(12)7-2-1-6-3-4-10-8(6)5-7;3*1-2/h2-8,10-11,18H,9H2,1H3;1-7,9-10,17H,8H2,(H,18,19);2-5H,6H2,1H3;1-5,10-12H;3*1-2H3.
What are the key properties of ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate?
ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate has a molecular weight of 996.85 g/mol, XLogP of 12.30, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate is sourced from PubChem (CID 157066025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).