2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene

C197H245B3Cl2I2N14O28 — CID 163714008

IUPAC2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene
SMILESCC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1cc2ccccc2[nH]1)c1cccc(OC)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1cc2ccccc2[nH]1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1cc2ccccc2[nH]1.CN(C)C(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C.COc1cccc(I)c1
InChIInChI=1S/C38H44ClN3O5.C38H45N3O5.C37H50BN3O6.C34H37ClN2O3.C24H35B2NO4.C19H27IN2O4.C7H7IO/c1-8-30(27-13-11-14-29(25-27)45-7)34(36-35(39)31-15-9-10-16-32(31)40-36)26-18-20-28(21-19-26)46-24-23-42(37(44)47-38(2,3)4)22-12-17-33(43)41(5)6;1-8-32(28-14-11-15-31(25-28)44-7)36(34-26-29-13-9-10-16-33(29)39-34)27-18-20-30(21-19-27)45-24-23-41(37(43)46-38(2,3)4)22-12-17-35(42)40(5)6;1-11-29(38-46-36(5,6)37(7,8)47-38)33(31-25-27-15-12-13-16-30(27)39-31)26-18-20-28(21-19-26)44-24-23-41(34(43)45-35(2,3)4)22-14-17-32(42)40(9)10;1-5-28(25-13-12-14-27(23-25)39-4)32(34-33(35)29-15-9-10-16-30(29)36-34)24-18-20-26(21-19-24)40-22-11-7-6-8-17-31(38)37(2)3;1-10-17(25-28-21(2,3)22(4,5)29-25)20(26-30-23(6,7)24(8,9)31-26)19-15-16-13-11-12-14-18(16)27-19;1-19(2,3)26-18(24)22(12-6-7-17(23)21(4)5)13-14-25-16-10-8-15(20)9-11-16;1-9-7-4-2-3-6(8)5-7/h9-21,25,40H,8,22-24H2,1-7H3;9-21,25-26,39H,8,22-24H2,1-7H3;12-21,25,39H,11,22-24H2,1-10H3;8-10,12-21,23,36H,5-7,11,22H2,1-4H3;11-15,27H,10H2,1-9H3;6-11H,12-14H2,1-5H3;2-5H,1H3/b17-12+,34-30+;17-12+,36-32+;17-14+,33-29+;17-8+,32-28+;20-17-;7-6+;
InChIKeyKLSUDJGBFGNXSR-MOJYVOBZSA-N
MW3614.35 g/mol
LogP43.37
Rot. Bonds59

About 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene

2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene (PubChem CID 163714008) has the molecular formula C197H245B3Cl2I2N14O28 and a molecular weight of 3614.35 g/mol. Its IUPAC name is 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene.

Molecular Properties

Compound Name2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene
PubChem CID163714008
Molecular FormulaC197H245B3Cl2I2N14O28
Molecular Weight3614.35 g/mol
Exact Mass3611.59
IUPAC Name2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene
SMILESCC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1cc2ccccc2[nH]1)c1cccc(OC)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1cc2ccccc2[nH]1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1cc2ccccc2[nH]1.CN(C)C(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C.COc1cccc(I)c1
InChIInChI=1S/C38H44ClN3O5.C38H45N3O5.C37H50BN3O6.C34H37ClN2O3.C24H35B2NO4.C19H27IN2O4.C7H7IO/c1-8-30(27-13-11-14-29(25-27)45-7)34(36-35(39)31-15-9-10-16-32(31)40-36)26-18-20-28(21-19-26)46-24-23-42(37(44)47-38(2,3)4)22-12-17-33(43)41(5)6;1-8-32(28-14-11-15-31(25-28)44-7)36(34-26-29-13-9-10-16-33(29)39-34)27-18-20-30(21-19-27)45-24-23-41(37(43)46-38(2,3)4)22-12-17-35(42)40(5)6;1-11-29(38-46-36(5,6)37(7,8)47-38)33(31-25-27-15-12-13-16-30(27)39-31)26-18-20-28(21-19-26)44-24-23-41(34(43)45-35(2,3)4)22-14-17-32(42)40(9)10;1-5-28(25-13-12-14-27(23-25)39-4)32(34-33(35)29-15-9-10-16-30(29)36-34)24-18-20-26(21-19-24)40-22-11-7-6-8-17-31(38)37(2)3;1-10-17(25-28-21(2,3)22(4,5)29-25)20(26-30-23(6,7)24(8,9)31-26)19-15-16-13-11-12-14-18(16)27-19;1-19(2,3)26-18(24)22(12-6-7-17(23)21(4)5)13-14-25-16-10-8-15(20)9-11-16;1-9-7-4-2-3-6(8)5-7/h9-21,25,40H,8,22-24H2,1-7H3;9-21,25-26,39H,8,22-24H2,1-7H3;12-21,25,39H,11,22-24H2,1-10H3;8-10,12-21,23,36H,5-7,11,22H2,1-4H3;11-15,27H,10H2,1-9H3;6-11H,12-14H2,1-5H3;2-5H,1H3/b17-12+,34-30+;17-12+,36-32+;17-14+,33-29+;17-8+,32-28+;20-17-;7-6+;
InChIKeyKLSUDJGBFGNXSR-MOJYVOBZSA-N
XLogP43.37
TPSA437.11 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds59
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003614.35
LogP ≤ 543.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2-iodobenzonitrile
CID 163692403
tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
CID 154956784
2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1H-indole;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-5-(dimethylamino)-5-oxopent-3-en-2-yl]carbamate;tert-butyl N-[(E)-5-(dimethylamino)-5-oxopent-3-en-2-yl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-5-(dimethylamino)-5-oxopent-3-en-2-yl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-5-(dimethylamino)-5-oxopent-3-en-2-yl]-N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]-N,N-dimethylpent-2-enamide;iodobenzene;methyl thiohypofluorite
CID 163521318
2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-6-fluoro-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[6-fluoro-5-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[6-fluoro-5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[(6-fluoro-5-iodo-2-pyridinyl)oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-6-fluoro-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene
CID 163620780
azetidine;(E)-1-(azetidin-1-yl)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one;2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[(E)-4-(azetidin-1-yl)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;bis((E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid);ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;iodobenzene
CID 164175663

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene?
The IUPAC name of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene (CID 163714008) is 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene.
What is the SMILES notation for 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene?
The canonical SMILES for 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene is CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1cc2ccccc2[nH]1)c1cccc(OC)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1cc2ccccc2[nH]1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1cc2ccccc2[nH]1.CN(C)C(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C.COc1cccc(I)c1.
What is the InChIKey of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene?
The InChIKey is KLSUDJGBFGNXSR-MOJYVOBZSA-N. The full InChI is InChI=1S/C38H44ClN3O5.C38H45N3O5.C37H50BN3O6.C34H37ClN2O3.C24H35B2NO4.C19H27IN2O4.C7H7IO/c1-8-30(27-13-11-14-29(25-27)45-7)34(36-35(39)31-15-9-10-16-32(31)40-36)26-18-20-28(21-19-26)46-24-23-42(37(44)47-38(2,3)4)22-12-17-33(43)41(5)6;1-8-32(28-14-11-15-31(25-28)44-7)36(34-26-29-13-9-10-16-33(29)39-34)27-18-20-30(21-19-27)45-24-23-41(37(43)46-38(2,3)4)22-12-17-35(42)40(5)6;1-11-29(38-46-36(5,6)37(7,8)47-38)33(31-25-27-15-12-13-16-30(27)39-31)26-18-20-28(21-19-26)44-24-23-41(34(43)45-35(2,3)4)22-14-17-32(42)40(9)10;1-5-28(25-13-12-14-27(23-25)39-4)32(34-33(35)29-15-9-10-16-30(29)36-34)24-18-20-26(21-19-24)40-22-11-7-6-8-17-31(38)37(2)3;1-10-17(25-28-21(2,3)22(4,5)29-25)20(26-30-23(6,7)24(8,9)31-26)19-15-16-13-11-12-14-18(16)27-19;1-19(2,3)26-18(24)22(12-6-7-17(23)21(4)5)13-14-25-16-10-8-15(20)9-11-16;1-9-7-4-2-3-6(8)5-7/h9-21,25,40H,8,22-24H2,1-7H3;9-21,25-26,39H,8,22-24H2,1-7H3;12-21,25,39H,11,22-24H2,1-10H3;8-10,12-21,23,36H,5-7,11,22H2,1-4H3;11-15,27H,10H2,1-9H3;6-11H,12-14H2,1-5H3;2-5H,1H3/b17-12+,34-30+;17-12+,36-32+;17-14+,33-29+;17-8+,32-28+;20-17-;7-6+;.
What are the key properties of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene?
2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene has a molecular weight of 3614.35 g/mol, XLogP of 43.37, 59 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-7-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide;1-iodo-3-methoxybenzene is sourced from PubChem (CID 163714008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).