5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride

C98H101Br7Cl2N10O24S3 — CID 172988869

IUPAC5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride
SMILESBrc1ccc2[nH]ccc2c1.CC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(Br)cc23)C(=O)OCC)cc1.CCOC(=O)/C(CBr)=N/O.CCOC(=O)C(=O)CBr.CCOC(=O)C(Cc1c[nH]c2ccc(Br)cc12)=NO.CCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.Cl
InChIInChI=1S/C23H23BrN2O5S.C21H19BrN2O5S.C13H13BrN2O3.C13H15BrN2O2.C10H9ClO3S.C8H6BrN.C5H8BrNO3.C5H7BrO3.ClH/c1-3-5-12-31-18-7-9-19(10-8-18)32(28,29)26-22(23(27)30-4-2)13-16-15-25-21-11-6-17(24)14-20(16)21;1-2-3-10-29-16-5-7-17(8-6-16)30(27,28)24-20(21(25)26)11-14-13-23-19-9-4-15(22)12-18(14)19;1-2-19-13(17)12(16-18)5-8-7-15-11-4-3-9(14)6-10(8)11;1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13;9-7-1-2-8-6(5-7)3-4-10-8;1-2-10-5(8)4(3-6)7-9;1-2-9-5(8)4(7)3-6;/h6-11,14-15,22,25-26H,4,12-13H2,1-2H3;4-9,12-13,20,23-24H,10-11H2,1H3,(H,25,26);3-4,6-7,15,18H,2,5H2,1H3;3-4,6-7,11,16H,2,5,15H2,1H3;4-7H,8H2,1H3;1-5,10H;9H,2-3H2,1H3;2-3H2,1H3;1H/b;;;;;;7-4+;;
InChIKeyVBQMXTTXRVAUEO-YCFVLZMWSA-N
MW2529.37 g/mol
LogP18.98
Rot. Bonds34

About 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride

5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride (PubChem CID 172988869) has the molecular formula C98H101Br7Cl2N10O24S3 and a molecular weight of 2529.37 g/mol. Its IUPAC name is 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride.

Molecular Properties

Compound Name5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride
PubChem CID172988869
Molecular FormulaC98H101Br7Cl2N10O24S3
Molecular Weight2529.37 g/mol
Exact Mass2519.98
IUPAC Name5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride
SMILESBrc1ccc2[nH]ccc2c1.CC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(Br)cc23)C(=O)OCC)cc1.CCOC(=O)/C(CBr)=N/O.CCOC(=O)C(=O)CBr.CCOC(=O)C(Cc1c[nH]c2ccc(Br)cc12)=NO.CCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.Cl
InChIInChI=1S/C23H23BrN2O5S.C21H19BrN2O5S.C13H13BrN2O3.C13H15BrN2O2.C10H9ClO3S.C8H6BrN.C5H8BrNO3.C5H7BrO3.ClH/c1-3-5-12-31-18-7-9-19(10-8-18)32(28,29)26-22(23(27)30-4-2)13-16-15-25-21-11-6-17(24)14-20(16)21;1-2-3-10-29-16-5-7-17(8-6-16)30(27,28)24-20(21(25)26)11-14-13-23-19-9-4-15(22)12-18(14)19;1-2-19-13(17)12(16-18)5-8-7-15-11-4-3-9(14)6-10(8)11;1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13;9-7-1-2-8-6(5-7)3-4-10-8;1-2-10-5(8)4(3-6)7-9;1-2-9-5(8)4(7)3-6;/h6-11,14-15,22,25-26H,4,12-13H2,1-2H3;4-9,12-13,20,23-24H,10-11H2,1H3,(H,25,26);3-4,6-7,15,18H,2,5H2,1H3;3-4,6-7,11,16H,2,5,15H2,1H3;4-7H,8H2,1H3;1-5,10H;9H,2-3H2,1H3;2-3H2,1H3;1H/b;;;;;;7-4+;;
InChIKeyVBQMXTTXRVAUEO-YCFVLZMWSA-N
XLogP18.98
TPSA510.19 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002529.37
LogP ≤ 518.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride with MolForge

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Related Compounds

5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl 3-(5-phenyl-1H-indol-3-yl)propanoate;bis(methyl 3-[5-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate);phenylboronic acid;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 159687680
(5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate
CID 159263829
(2R)-2-amino-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;bromomethylcyclobutane;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-(cyclobutylmethyl)indol-3-yl]propanoic acid;(2R)-3-[1-(cyclobutylmethyl)indol-3-yl]-2-[[hydroxy(methyl)boranyl]amino]propanoic acid;(2R)-2-[[hydroxy(methyl)boranyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 161161614

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride?
The IUPAC name of 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride (CID 172988869) is 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride.
What is the SMILES notation for 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride?
The canonical SMILES for 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride is Brc1ccc2[nH]ccc2c1.CC#CCOc1ccc(S(=O)(=O)Cl)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)cc1.CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(Br)cc23)C(=O)OCC)cc1.CCOC(=O)/C(CBr)=N/O.CCOC(=O)C(=O)CBr.CCOC(=O)C(Cc1c[nH]c2ccc(Br)cc12)=NO.CCOC(=O)C(N)Cc1c[nH]c2ccc(Br)cc12.Cl.
What is the InChIKey of 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride?
The InChIKey is VBQMXTTXRVAUEO-YCFVLZMWSA-N. The full InChI is InChI=1S/C23H23BrN2O5S.C21H19BrN2O5S.C13H13BrN2O3.C13H15BrN2O2.C10H9ClO3S.C8H6BrN.C5H8BrNO3.C5H7BrO3.ClH/c1-3-5-12-31-18-7-9-19(10-8-18)32(28,29)26-22(23(27)30-4-2)13-16-15-25-21-11-6-17(24)14-20(16)21;1-2-3-10-29-16-5-7-17(8-6-16)30(27,28)24-20(21(25)26)11-14-13-23-19-9-4-15(22)12-18(14)19;1-2-19-13(17)12(16-18)5-8-7-15-11-4-3-9(14)6-10(8)11;1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12;1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13;9-7-1-2-8-6(5-7)3-4-10-8;1-2-10-5(8)4(3-6)7-9;1-2-9-5(8)4(7)3-6;/h6-11,14-15,22,25-26H,4,12-13H2,1-2H3;4-9,12-13,20,23-24H,10-11H2,1H3,(H,25,26);3-4,6-7,15,18H,2,5H2,1H3;3-4,6-7,11,16H,2,5,15H2,1H3;4-7H,8H2,1H3;1-5,10H;9H,2-3H2,1H3;2-3H2,1H3;1H/b;;;;;;7-4+;;.
What are the key properties of 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride?
5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride has a molecular weight of 2529.37 g/mol, XLogP of 18.98, 34 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride is sourced from PubChem (CID 172988869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).