tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene

C154H171BCl2IN15O16 — CID 163932492

About tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene

tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene (PubChem CID 163932492) has the molecular formula C154H171BCl2IN15O16 and a molecular weight of 2696.77 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene
• PubChem CID: 163932492
• Molecular Formula: C154H171BCl2IN15O16
• Molecular Weight: 2696.77 g/mol
• Exact Mass: 2694.15
• IUPAC Name: tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene
• SMILES: CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1ccccc1C#N.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1C#N.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1C#N.CC/C(B1OC(C)(C)C(C)(C)O1)=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1.[C-]#[N+]c1ccccc1I
• InChI: InChI=1S/C38H41ClN4O4.C38H42N4O4.C37H50BN3O6.C34H34ClN3O2.C7H4IN/c1-7-29(30-15-10-9-14-27(30)24-40)35(32-23-26-13-8-11-16-31(26)36(32)39)28-18-19-33(41-25-28)46-22-21-43(37(45)47-38(2,3)4)20-12-17-34(44)42(5)6;1-7-32(33-16-11-10-15-29(33)25-39)36(31-23-27-13-8-9-14-28(27)24-31)30-18-19-34(40-26-30)45-22-21-42(37(44)46-38(2,3)4)20-12-17-35(43)41(5)6;1-11-30(38-46-36(5,6)37(7,8)47-38)33(29-23-26-15-12-13-16-27(26)24-29)28-18-19-31(39-25-28)44-22-21-41(34(43)45-35(2,3)4)20-14-17-32(42)40(9)10;1-4-27(28-15-10-9-14-25(28)22-36)33(30-21-24-13-8-11-16-29(24)34(30)35)26-18-19-31(37-23-26)40-20-12-6-5-7-17-32(39)38(2)3;1-9-7-5-3-2-4-6(7)8/h8-19,25H,7,20-23H2,1-6H3;8-19,23,26H,7,20-22,24H2,1-6H3;12-19,23,25H,11,20-22,24H2,1-10H3;7-11,13-19,23H,4-6,12,20-21H2,1-3H3;2-5H/b17-12+,35-29+;17-12+,36-32+;17-14+,33-30+;17-7+,33-27+
• InChIKey: RJWKQGNFFYGRTO-PAURWICNSA-N
• XLogP: 32.21
• TPSA: 352.53 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2696.77
LogP ≤ 5	32.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene (CID 163932492) is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene.

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

The canonical SMILES for tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene is CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1ccccc1C#N.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1C#N.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1C#N.CC/C(B1OC(C)(C)C(C)(C)O1)=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1.[C-]#[N+]c1ccccc1I.

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

The InChIKey is RJWKQGNFFYGRTO-PAURWICNSA-N. The full InChI is InChI=1S/C38H41ClN4O4.C38H42N4O4.C37H50BN3O6.C34H34ClN3O2.C7H4IN/c1-7-29(30-15-10-9-14-27(30)24-40)35(32-23-26-13-8-11-16-31(26)36(32)39)28-18-19-33(41-25-28)46-22-21-43(37(45)47-38(2,3)4)20-12-17-34(44)42(5)6;1-7-32(33-16-11-10-15-29(33)25-39)36(31-23-27-13-8-9-14-28(27)24-31)30-18-19-34(40-26-30)45-22-21-42(37(44)46-38(2,3)4)20-12-17-35(43)41(5)6;1-11-30(38-46-36(5,6)37(7,8)47-38)33(29-23-26-15-12-13-16-27(26)24-29)28-18-19-31(39-25-28)44-22-21-41(34(43)45-35(2,3)4)20-14-17-32(42)40(9)10;1-4-27(28-15-10-9-14-25(28)22-36)33(30-21-24-13-8-11-16-29(24)34(30)35)26-18-19-31(37-23-26)40-20-12-6-5-7-17-32(39)38(2)3;1-9-7-5-3-2-4-6(7)8/h8-19,25H,7,20-23H2,1-6H3;8-19,23,26H,7,20-22,24H2,1-6H3;12-19,23,25H,11,20-22,24H2,1-10H3;7-11,13-19,23H,4-6,12,20-21H2,1-3H3;2-5H/b17-12+,35-29+;17-12+,36-32+;17-14+,33-30+;17-7+,33-27+;.

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

tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene has a molecular weight of 2696.77 g/mol, XLogP of 32.21, 44 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-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-[(E)-1-(1H-inden-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-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene is sourced from PubChem (CID 163932492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).