2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid

C95H87BBr2N6O19 — CID 157333154

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid
SMILESCCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(Br)c2occc2c1.CCOC(=O)c1cccc(N)c1.NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3ccoc23)c1.O=C(O)c1cc(Br)c2occc2c1.OB(O)c1ccccc1
InChIInChI=1S/C27H26N2O4.C24H20N2O4.C20H18BrNO4.C9H5BrO3.C9H11NO2.C6H7BO2/c1-3-32-25(30)16-20-8-4-5-10-24(20)29(2)27(31)22-14-21-11-12-33-26(21)23(15-22)19-9-6-7-18(13-19)17-28;25-14-15-4-3-6-16(10-15)20-12-19(11-18-8-9-30-23(18)20)24(29)26-21-7-2-1-5-17(21)13-22(27)28;1-3-25-18(23)12-13-6-4-5-7-17(13)22(2)20(24)15-10-14-8-9-26-19(14)16(21)11-15;10-7-4-6(9(11)12)3-5-1-2-13-8(5)7;1-2-12-9(11)7-4-3-5-8(10)6-7;8-7(9)6-4-2-1-3-5-6/h4-15H,3,16-17,28H2,1-2H3;1-12H,13-14,25H2,(H,26,29)(H,27,28);4-11H,3,12H2,1-2H3;1-4H,(H,11,12);3-6H,2,10H2,1H3;1-5,8-9H
InChIKeyBFNHNZYIIDFBFT-UHFFFAOYSA-N
MW1787.38 g/mol
LogP17.66
Rot. Bonds22

About 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid (PubChem CID 157333154) has the molecular formula C95H87BBr2N6O19 and a molecular weight of 1787.38 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid
PubChem CID157333154
Molecular FormulaC95H87BBr2N6O19
Molecular Weight1787.38 g/mol
Exact Mass1784.45
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid
SMILESCCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(Br)c2occc2c1.CCOC(=O)c1cccc(N)c1.NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3ccoc23)c1.O=C(O)c1cc(Br)c2occc2c1.OB(O)c1ccccc1
InChIInChI=1S/C27H26N2O4.C24H20N2O4.C20H18BrNO4.C9H5BrO3.C9H11NO2.C6H7BO2/c1-3-32-25(30)16-20-8-4-5-10-24(20)29(2)27(31)22-14-21-11-12-33-26(21)23(15-22)19-9-6-7-18(13-19)17-28;25-14-15-4-3-6-16(10-15)20-12-19(11-18-8-9-30-23(18)20)24(29)26-21-7-2-1-5-17(21)13-22(27)28;1-3-25-18(23)12-13-6-4-5-7-17(13)22(2)20(24)15-10-14-8-9-26-19(14)16(21)11-15;10-7-4-6(9(11)12)3-5-1-2-13-8(5)7;1-2-12-9(11)7-4-3-5-8(10)6-7;8-7(9)6-4-2-1-3-5-6/h4-15H,3,16-17,28H2,1-2H3;1-12H,13-14,25H2,(H,26,29)(H,27,28);4-11H,3,12H2,1-2H3;1-4H,(H,11,12);3-6H,2,10H2,1H3;1-5,8-9H
InChIKeyBFNHNZYIIDFBFT-UHFFFAOYSA-N
XLogP17.66
TPSA394.30 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001787.38
LogP ≤ 517.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid with MolForge

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Related Compounds

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
CID 139561996
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate
CID 139561951
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
CID 159441523
CID 159441523
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
CID 161253092
lithium;sodium;2-[2-[[1-[3-(aminomethyl)phenyl]-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;methane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;2,2,2-trifluoroacetaldehyde;dihydroxide
CID 158828482
CID 167642283
CID 167642283
2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494
ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate
CID 166658112
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid (CID 157333154) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid is CCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(Br)c2occc2c1.CCOC(=O)c1cccc(N)c1.NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3ccoc23)c1.O=C(O)c1cc(Br)c2occc2c1.OB(O)c1ccccc1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid?
The InChIKey is BFNHNZYIIDFBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4.C24H20N2O4.C20H18BrNO4.C9H5BrO3.C9H11NO2.C6H7BO2/c1-3-32-25(30)16-20-8-4-5-10-24(20)29(2)27(31)22-14-21-11-12-33-26(21)23(15-22)19-9-6-7-18(13-19)17-28;25-14-15-4-3-6-16(10-15)20-12-19(11-18-8-9-30-23(18)20)24(29)26-21-7-2-1-5-17(21)13-22(27)28;1-3-25-18(23)12-13-6-4-5-7-17(13)22(2)20(24)15-10-14-8-9-26-19(14)16(21)11-15;10-7-4-6(9(11)12)3-5-1-2-13-8(5)7;1-2-12-9(11)7-4-3-5-8(10)6-7;8-7(9)6-4-2-1-3-5-6/h4-15H,3,16-17,28H2,1-2H3;1-12H,13-14,25H2,(H,26,29)(H,27,28);4-11H,3,12H2,1-2H3;1-4H,(H,11,12);3-6H,2,10H2,1H3;1-5,8-9H.
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid has a molecular weight of 1787.38 g/mol, XLogP of 17.66, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid is sourced from PubChem (CID 157333154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).