tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

C105H111Cl2F3I2N12O10 — CID 163696021

About tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (PubChem CID 163696021) has the molecular formula C105H111Cl2F3I2N12O10 and a molecular weight of 2082.82 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
• PubChem CID: 163696021
• Molecular Formula: C105H111Cl2F3I2N12O10
• Molecular Weight: 2082.82 g/mol
• Exact Mass: 2080.60
• IUPAC Name: tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
• SMILES: CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1I)c1ccc(F)cc1C#N.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1I)c1ccc(F)cc1Cl.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C36H39ClFIN4O4.C36H40ClFN4O4.C33H32FIN4O2/c1-7-25(26-16-15-24(38)21-28(26)37)32(34-33(39)27-11-8-9-12-29(27)41-34)23-14-17-30(40-22-23)46-20-19-43(35(45)47-36(2,3)4)18-10-13-31(44)42(5)6;1-7-27(28-16-15-26(38)22-29(28)37)34(31-21-24-11-8-9-12-30(24)40-31)25-14-17-32(39-23-25)45-20-19-42(35(44)46-36(2,3)4)18-10-13-33(43)41(5)6;1-4-25(26-16-15-24(34)19-23(26)20-36)31(33-32(35)27-11-8-9-12-28(27)38-33)22-14-17-29(37-21-22)41-18-10-6-5-7-13-30(40)39(2)3/h8-17,21-22,41H,7,18-20H2,1-6H3;8-17,21-23,40H,7,18-20H2,1-6H3;7-9,11-17,19,21,38H,4-6,10,18H2,1-3H3/b13-10+,32-25+;13-10+,34-27+;13-7+,31-25+
• InChIKey: JXANZZCABPURDE-ALFNDVERSA-N
• XLogP: 24.32
• TPSA: 257.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.82
LogP ≤ 5	24.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The IUPAC name of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (CID 163696021) is tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.

What is the SMILES notation for tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The canonical SMILES for tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1I)c1ccc(F)cc1C#N.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1I)c1ccc(F)cc1Cl.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1)c1ccc(F)cc1Cl.

What is the InChIKey of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The InChIKey is JXANZZCABPURDE-ALFNDVERSA-N. The full InChI is InChI=1S/C36H39ClFIN4O4.C36H40ClFN4O4.C33H32FIN4O2/c1-7-25(26-16-15-24(38)21-28(26)37)32(34-33(39)27-11-8-9-12-29(27)41-34)23-14-17-30(40-22-23)46-20-19-43(35(45)47-36(2,3)4)18-10-13-31(44)42(5)6;1-7-27(28-16-15-26(38)22-29(28)37)34(31-21-24-11-8-9-12-30(24)40-31)25-14-17-32(39-23-25)45-20-19-42(35(44)46-36(2,3)4)18-10-13-33(43)41(5)6;1-4-25(26-16-15-24(34)19-23(26)20-36)31(33-32(35)27-11-8-9-12-28(27)38-33)22-14-17-29(37-21-22)41-18-10-6-5-7-13-30(40)39(2)3/h8-17,21-22,41H,7,18-20H2,1-6H3;8-17,21-23,40H,7,18-20H2,1-6H3;7-9,11-17,19,21,38H,4-6,10,18H2,1-3H3/b13-10+,32-25+;13-10+,34-27+;13-7+,31-25+.

What are the key properties of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide has a molecular weight of 2082.82 g/mol, XLogP of 24.32, 33 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;(E)-7-[[5-[(E)-2-(2-cyano-4-fluorophenyl)-1-(3-iodo-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is sourced from PubChem (CID 163696021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).