2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

C68H78BBrN10O6S2 — CID 161209855

About 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 161209855) has the molecular formula C68H78BBrN10O6S2 and a molecular weight of 1286.29 g/mol. Its IUPAC name is 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 161209855
• Molecular Formula: C68H78BBrN10O6S2
• Molecular Weight: 1286.29 g/mol
• Exact Mass: 1284.48
• IUPAC Name: 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• SMILES: Brc1nc(-c2ccccc2)cs1.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nc(-c5ccccc5)cs4)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1C
• InChI: InChI=1S/C31H33N5O2S.C28H39BN4O4.C9H6BrNS/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)31-35-27(18-39-31)21-10-8-7-9-11-21;1-9-33(10-2)14-13-30-26(35)24-17(3)23(31-18(24)4)16-21-20-15-19(11-12-22(20)32-25(21)34)29-36-27(5,6)28(7,8)37-29;10-9-11-8(6-12-9)7-4-2-1-3-5-7/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37);11-12,15-16,31H,9-10,13-14H2,1-8H3,(H,30,35)(H,32,34);1-6H/b24-17-;21-16-
• InChIKey: UWBZXGBOJBPEGT-COHMLODCSA-N
• XLogP: 13.05
• TPSA: 198.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1286.29
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 161209855) is 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is Brc1nc(-c2ccccc2)cs1.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nc(-c5ccccc5)cs4)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1C.

What is the InChIKey of 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The InChIKey is UWBZXGBOJBPEGT-COHMLODCSA-N. The full InChI is InChI=1S/C31H33N5O2S.C28H39BN4O4.C9H6BrNS/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)31-35-27(18-39-31)21-10-8-7-9-11-21;1-9-33(10-2)14-13-30-26(35)24-17(3)23(31-18(24)4)16-21-20-15-19(11-12-22(20)32-25(21)34)29-36-27(5,6)28(7,8)37-29;10-9-11-8(6-12-9)7-4-2-1-3-5-7/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37);11-12,15-16,31H,9-10,13-14H2,1-8H3,(H,30,35)(H,32,34);1-6H/b24-17-;21-16-;.

What are the key properties of 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 1286.29 g/mol, XLogP of 13.05, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-phenyl-1,3-thiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 161209855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).