bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid

C78H96BBrN10O12 — CID 160946616

IUPACbromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid
SMILESBrc1ccccc1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1.CC/C(B(O)O)=C(/c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C39H47N5O5.C33H44BN5O7.C6H5Br/c1-6-32(28-13-8-7-9-14-28)37(29-17-19-33-31(25-29)27-42-44(33)36-16-10-11-23-48-36)30-18-20-35(41-26-30)47-24-22-43(21-12-15-34(45)40-5)38(46)49-39(2,3)4;1-6-26(34(42)43)31(23-12-14-27-25(20-23)22-37-39(27)30-11-7-8-18-45-30)24-13-15-29(36-21-24)44-19-17-38(16-9-10-28(40)35-5)32(41)46-33(2,3)4;7-6-4-2-1-3-5-6/h7-9,12-15,17-20,25-27,36H,6,10-11,16,21-24H2,1-5H3,(H,40,45);9-10,12-15,20-22,30,42-43H,6-8,11,16-19H2,1-5H3,(H,35,40);1-5H/b15-12+,37-32-;10-9+,31-26-;
InChIKeySVEVOROPGOTYIF-CXLLLOIKSA-N
MW1456.40 g/mol
LogP14.14
Rot. Bonds24

About bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid

bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid (PubChem CID 160946616) has the molecular formula C78H96BBrN10O12 and a molecular weight of 1456.40 g/mol. Its IUPAC name is bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid.

Molecular Properties

Compound Namebromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid
PubChem CID160946616
Molecular FormulaC78H96BBrN10O12
Molecular Weight1456.40 g/mol
Exact Mass1454.65
IUPAC Namebromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid
SMILESBrc1ccccc1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1.CC/C(B(O)O)=C(/c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C39H47N5O5.C33H44BN5O7.C6H5Br/c1-6-32(28-13-8-7-9-14-28)37(29-17-19-33-31(25-29)27-42-44(33)36-16-10-11-23-48-36)30-18-20-35(41-26-30)47-24-22-43(21-12-15-34(45)40-5)38(46)49-39(2,3)4;1-6-26(34(42)43)31(23-12-14-27-25(20-23)22-37-39(27)30-11-7-8-18-45-30)24-13-15-29(36-21-24)44-19-17-38(16-9-10-28(40)35-5)32(41)46-33(2,3)4;7-6-4-2-1-3-5-6/h7-9,12-15,17-20,25-27,36H,6,10-11,16,21-24H2,1-5H3,(H,40,45);9-10,12-15,20-22,30,42-43H,6-8,11,16-19H2,1-5H3,(H,35,40);1-5H/b15-12+,37-32-;10-9+,31-26-;
InChIKeySVEVOROPGOTYIF-CXLLLOIKSA-N
XLogP14.14
TPSA256.08 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.40
LogP ≤ 514.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate
CID 158265946
[(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid
CID 159116942
3-[4-[(Z)-2-(4-bromophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66802103
3-[4-[2-[4-(N-methylanilino)phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66803146
ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 154956629
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
CID 163640618
2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793214
(E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile
CID 66802201
3-[4-[(E)-2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66801415
3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one
CID 173019684
4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde
CID 86695287
ethyl 3-[4-[2-(3-butoxyphenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
CID 77191670

Frequently Asked Questions

What is the IUPAC name of bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid?
The IUPAC name of bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid (CID 160946616) is bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid.
What is the SMILES notation for bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid?
The canonical SMILES for bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid is Brc1ccccc1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1.CC/C(B(O)O)=C(/c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid?
The InChIKey is SVEVOROPGOTYIF-CXLLLOIKSA-N. The full InChI is InChI=1S/C39H47N5O5.C33H44BN5O7.C6H5Br/c1-6-32(28-13-8-7-9-14-28)37(29-17-19-33-31(25-29)27-42-44(33)36-16-10-11-23-48-36)30-18-20-35(41-26-30)47-24-22-43(21-12-15-34(45)40-5)38(46)49-39(2,3)4;1-6-26(34(42)43)31(23-12-14-27-25(20-23)22-37-39(27)30-11-7-8-18-45-30)24-13-15-29(36-21-24)44-19-17-38(16-9-10-28(40)35-5)32(41)46-33(2,3)4;7-6-4-2-1-3-5-6/h7-9,12-15,17-20,25-27,36H,6,10-11,16,21-24H2,1-5H3,(H,40,45);9-10,12-15,20-22,30,42-43H,6-8,11,16-19H2,1-5H3,(H,35,40);1-5H/b15-12+,37-32-;10-9+,31-26-;.
What are the key properties of bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid?
bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid has a molecular weight of 1456.40 g/mol, XLogP of 14.14, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid is sourced from PubChem (CID 160946616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).