1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite

C223H266BBrCl4FN21O26S — CID 163905913

IUPAC1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite
SMILESCC/C(=C(/c1ccc(OCCCC(C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCC[C@@H](C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCC[C@H](C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C(=O)OC(C)(C)C)C(C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C(=O)OC(C)(C)C)C(C)/C=C/C(=O)N(C)C)nc1)c1cc2ccccc2[nH]1)c1cccc(OC)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C(=O)OC(C)(C)C)C(C)/C=C/C(=O)N(C)C)nc1)c1cc2ccccc2[nH]1.COc1cccc(Br)c1.CSF
InChIInChI=1S/C38H45ClN4O5.C38H46N4O5.C37H51BN4O6.3C34H38ClN3O3.C7H7BrO.CH3FS/c1-9-29(26-13-12-14-28(23-26)46-8)34(36-35(39)30-15-10-11-16-31(30)41-36)27-18-19-32(40-24-27)47-22-21-43(37(45)48-38(3,4)5)25(2)17-20-33(44)42(6)7;1-9-31(27-14-12-15-30(23-27)45-8)36(33-24-28-13-10-11-16-32(28)40-33)29-18-19-34(39-25-29)46-22-21-42(37(44)47-38(3,4)5)26(2)17-20-35(43)41(6)7;1-12-28(38-47-36(6,7)37(8,9)48-38)33(30-23-26-15-13-14-16-29(26)40-30)27-18-19-31(39-24-27)45-22-21-42(34(44)46-35(3,4)5)25(2)17-20-32(43)41(10)11;3*1-6-27(24-12-9-13-26(21-24)40-5)32(34-33(35)28-14-7-8-15-29(28)37-34)25-17-18-30(36-22-25)41-20-10-11-23(2)16-19-31(39)38(3)4;1-9-7-4-2-3-6(8)5-7;1-3-2/h10-20,23-25,41H,9,21-22H2,1-8H3;10-20,23-26,40H,9,21-22H2,1-8H3;13-20,23-25,40H,12,21-22H2,1-11H3;3*7-9,12-19,21-23,37H,6,10-11,20H2,1-5H3;2-5H,1H3;1H3/b20-17+,34-29+;20-17+,36-31+;20-17+,33-28+;3*19-16+,32-27+;;/t;;;2*23-;;;/m...10.../s1
InChIKeyQNWPWYVEBIWFKO-CBVABVIHSA-N
MW3940.29 g/mol
LogP50.68
Rot. Bonds72

About 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite

1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite (PubChem CID 163905913) has the molecular formula C223H266BBrCl4FN21O26S and a molecular weight of 3940.29 g/mol. Its IUPAC name is 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite.

Molecular Properties

Compound Name1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite
PubChem CID163905913
Molecular FormulaC223H266BBrCl4FN21O26S
Molecular Weight3940.29 g/mol
Exact Mass3934.79
IUPAC Name1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite
SMILESCC/C(=C(/c1ccc(OCCCC(C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCC[C@@H](C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCC[C@H](C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C(=O)OC(C)(C)C)C(C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C(=O)OC(C)(C)C)C(C)/C=C/C(=O)N(C)C)nc1)c1cc2ccccc2[nH]1)c1cccc(OC)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C(=O)OC(C)(C)C)C(C)/C=C/C(=O)N(C)C)nc1)c1cc2ccccc2[nH]1.COc1cccc(Br)c1.CSF
InChIInChI=1S/C38H45ClN4O5.C38H46N4O5.C37H51BN4O6.3C34H38ClN3O3.C7H7BrO.CH3FS/c1-9-29(26-13-12-14-28(23-26)46-8)34(36-35(39)30-15-10-11-16-31(30)41-36)27-18-19-32(40-24-27)47-22-21-43(37(45)48-38(3,4)5)25(2)17-20-33(44)42(6)7;1-9-31(27-14-12-15-30(23-27)45-8)36(33-24-28-13-10-11-16-32(28)40-33)29-18-19-34(39-25-29)46-22-21-42(37(44)47-38(3,4)5)26(2)17-20-35(43)41(6)7;1-12-28(38-47-36(6,7)37(8,9)48-38)33(30-23-26-15-13-14-16-29(26)40-30)27-18-19-31(39-24-27)45-22-21-42(34(44)46-35(3,4)5)25(2)17-20-32(43)41(10)11;3*1-6-27(24-12-9-13-26(21-24)40-5)32(34-33(35)28-14-7-8-15-29(28)37-34)25-17-18-30(36-22-25)41-20-10-11-23(2)16-19-31(39)38(3)4;1-9-7-4-2-3-6(8)5-7;1-3-2/h10-20,23-25,41H,9,21-22H2,1-8H3;10-20,23-26,40H,9,21-22H2,1-8H3;13-20,23-25,40H,12,21-22H2,1-11H3;3*7-9,12-19,21-23,37H,6,10-11,20H2,1-5H3;2-5H,1H3;1H3/b20-17+,34-29+;20-17+,36-31+;20-17+,33-28+;3*19-16+,32-27+;;/t;;;2*23-;;;/m...10.../s1
InChIKeyQNWPWYVEBIWFKO-CBVABVIHSA-N
XLogP50.68
TPSA511.78 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds72
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003940.29
LogP ≤ 550.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Analyze 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite?
The IUPAC name of 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite (CID 163905913) is 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite.
What is the SMILES notation for 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite?
The canonical SMILES for 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite is CC/C(=C(/c1ccc(OCCCC(C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCC[C@@H](C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCC[C@H](C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C(=O)OC(C)(C)C)C(C)/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C(=O)OC(C)(C)C)C(C)/C=C/C(=O)N(C)C)nc1)c1cc2ccccc2[nH]1)c1cccc(OC)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C(=O)OC(C)(C)C)C(C)/C=C/C(=O)N(C)C)nc1)c1cc2ccccc2[nH]1.COc1cccc(Br)c1.CSF.
What is the InChIKey of 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite?
The InChIKey is QNWPWYVEBIWFKO-CBVABVIHSA-N. The full InChI is InChI=1S/C38H45ClN4O5.C38H46N4O5.C37H51BN4O6.3C34H38ClN3O3.C7H7BrO.CH3FS/c1-9-29(26-13-12-14-28(23-26)46-8)34(36-35(39)30-15-10-11-16-31(30)41-36)27-18-19-32(40-24-27)47-22-21-43(37(45)48-38(3,4)5)25(2)17-20-33(44)42(6)7;1-9-31(27-14-12-15-30(23-27)45-8)36(33-24-28-13-10-11-16-32(28)40-33)29-18-19-34(39-25-29)46-22-21-42(37(44)47-38(3,4)5)26(2)17-20-35(43)41(6)7;1-12-28(38-47-36(6,7)37(8,9)48-38)33(30-23-26-15-13-14-16-29(26)40-30)27-18-19-31(39-24-27)45-22-21-42(34(44)46-35(3,4)5)25(2)17-20-32(43)41(10)11;3*1-6-27(24-12-9-13-26(21-24)40-5)32(34-33(35)28-14-7-8-15-29(28)37-34)25-17-18-30(36-22-25)41-20-10-11-23(2)16-19-31(39)38(3)4;1-9-7-4-2-3-6(8)5-7;1-3-2/h10-20,23-25,41H,9,21-22H2,1-8H3;10-20,23-26,40H,9,21-22H2,1-8H3;13-20,23-25,40H,12,21-22H2,1-11H3;3*7-9,12-19,21-23,37H,6,10-11,20H2,1-5H3;2-5H,1H3;1H3/b20-17+,34-29+;20-17+,36-31+;20-17+,33-28+;3*19-16+,32-27+;;/t;;;2*23-;;;/m...10.../s1.
What are the key properties of 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite?
1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite has a molecular weight of 3940.29 g/mol, XLogP of 50.68, 72 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-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-(3-methoxyphenyl)but-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;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;methyl thiohypofluorite is sourced from PubChem (CID 163905913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).