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

C130H108BBr3ClF9N6O21S3 — CID 159687680

IUPAC5-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
SMILESBrc1ccc2[nH]ccc2c1.COC(=O)CCc1c[nH]c2ccc(-c3ccccc3)cc12.COC(=O)CCc1c[nH]c2ccc(Br)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(-c3ccccc3)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(-c3ccccc3)cc12.O=C(O)CCc1c[nH]c2ccc(Br)cc12.O=S(=O)(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.OB(O)c1ccccc1
InChIInChI=1S/2C31H24F3NO5S.C18H17NO2.C13H8ClF3O3S.C12H12BrNO2.C11H10BrNO2.C8H6BrN.C6H7BO2/c2*1-39-30(36)18-8-23-20-35(29-17-7-22(19-28(23)29)21-5-3-2-4-6-21)41(37,38)27-15-13-26(14-16-27)40-25-11-9-24(10-12-25)31(32,33)34;1-21-18(20)10-8-15-12-19-17-9-7-14(11-16(15)17)13-5-3-2-4-6-13;14-21(18,19)12-7-5-11(6-8-12)20-10-3-1-9(2-4-10)13(15,16)17;1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11;12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15;9-7-1-2-8-6(5-7)3-4-10-8;8-7(9)6-4-2-1-3-5-6/h2*2-7,9-17,19-20H,8,18H2,1H3;2-7,9,11-12,19H,8,10H2,1H3;1-8H;3-4,6-7,14H,2,5H2,1H3;2-3,5-6,13H,1,4H2,(H,14,15);1-5,10H;1-5,8-9H
InChIKeyMVZWWOWGSCDAJC-UHFFFAOYSA-N
MW2643.47 g/mol
LogP31.57
Rot. Bonds30

About 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

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 (PubChem CID 159687680) has the molecular formula C130H108BBr3ClF9N6O21S3 and a molecular weight of 2643.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159687680
Molecular FormulaC130H108BBr3ClF9N6O21S3
Molecular Weight2643.47 g/mol
Exact Mass2638.39
IUPAC Name5-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
SMILESBrc1ccc2[nH]ccc2c1.COC(=O)CCc1c[nH]c2ccc(-c3ccccc3)cc12.COC(=O)CCc1c[nH]c2ccc(Br)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(-c3ccccc3)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(-c3ccccc3)cc12.O=C(O)CCc1c[nH]c2ccc(Br)cc12.O=S(=O)(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.OB(O)c1ccccc1
InChIInChI=1S/2C31H24F3NO5S.C18H17NO2.C13H8ClF3O3S.C12H12BrNO2.C11H10BrNO2.C8H6BrN.C6H7BO2/c2*1-39-30(36)18-8-23-20-35(29-17-7-22(19-28(23)29)21-5-3-2-4-6-21)41(37,38)27-15-13-26(14-16-27)40-25-11-9-24(10-12-25)31(32,33)34;1-21-18(20)10-8-15-12-19-17-9-7-14(11-16(15)17)13-5-3-2-4-6-13;14-21(18,19)12-7-5-11(6-8-12)20-10-3-1-9(2-4-10)13(15,16)17;1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11;12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15;9-7-1-2-8-6(5-7)3-4-10-8;8-7(9)6-4-2-1-3-5-6/h2*2-7,9-17,19-20H,8,18H2,1H3;2-7,9,11-12,19H,8,10H2,1H3;1-8H;3-4,6-7,14H,2,5H2,1H3;2-3,5-6,13H,1,4H2,(H,14,15);1-5,10H;1-5,8-9H
InChIKeyMVZWWOWGSCDAJC-UHFFFAOYSA-N
XLogP31.57
TPSA386.09 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002643.47
LogP ≤ 531.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid
CID 158814962
3-bromo-2-methylbenzenesulfonyl chloride;5-fluoro-1H-indole-3-carbaldehyde;methane;methyl 3-[1-(3-bromo-2-methylphenyl)sulfonyl-5-fluoroindol-3-yl]propanoate;methyl 3-(5-fluoro-1H-indol-3-yl)propanoate;methyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate;methyl 3-[5-fluoro-1-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoate;[4-(trifluoromethoxy)phenyl]boronic acid
CID 159012245
6-ethoxy-1H-indole;3-(6-ethoxy-1H-indol-3-yl)propanoic acid;1H-indol-6-ol;methyl 3-(6-ethoxy-1H-indol-3-yl)propanoate;methyl 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 161418190
acetic acid;5-bromo-1H-indole;ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole
CID 157257155
Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 158335588
(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
acetic acid;5-bromo-1H-indole;ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole
CID 161796891
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2[nH]ccc2c1.COC(=O)CCc1c[nH]c2ccc(-c3ccccc3)cc12.COC(=O)CCc1c[nH]c2ccc(Br)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(-c3ccccc3)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(-c3ccccc3)cc12.O=C(O)CCc1c[nH]c2ccc(Br)cc12.O=S(=O)(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.OB(O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is MVZWWOWGSCDAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H24F3NO5S.C18H17NO2.C13H8ClF3O3S.C12H12BrNO2.C11H10BrNO2.C8H6BrN.C6H7BO2/c2*1-39-30(36)18-8-23-20-35(29-17-7-22(19-28(23)29)21-5-3-2-4-6-21)41(37,38)27-15-13-26(14-16-27)40-25-11-9-24(10-12-25)31(32,33)34;1-21-18(20)10-8-15-12-19-17-9-7-14(11-16(15)17)13-5-3-2-4-6-13;14-21(18,19)12-7-5-11(6-8-12)20-10-3-1-9(2-4-10)13(15,16)17;1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11;12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15;9-7-1-2-8-6(5-7)3-4-10-8;8-7(9)6-4-2-1-3-5-6/h2*2-7,9-17,19-20H,8,18H2,1H3;2-7,9,11-12,19H,8,10H2,1H3;1-8H;3-4,6-7,14H,2,5H2,1H3;2-3,5-6,13H,1,4H2,(H,14,15);1-5,10H;1-5,8-9H.
What are the key properties of 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?
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 has a molecular weight of 2643.47 g/mol, XLogP of 31.57, 30 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159687680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).