4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

C83H95BBrN18O8+ — CID 160624529

IUPAC4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
SMILESBrc1cn(-c2ccccc2)nn1.CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cn(-c5ccccc5)nn4)cc32)c1C.CC[N+](C)(CC)CCNC(=O)c1c(C)[nH]c(C=O)c1C.O=C1Cc2cc(-c3cn(-c4ccccc4)nn3)ccc2N1
InChIInChI=1S/C30H33N7O2.C16H12N4O.C15H25N3O2.C14H18BNO3.C8H6BrN3/c1-5-36(6-2)15-14-31-30(39)28-19(3)26(32-20(28)4)17-24-23-16-21(12-13-25(23)33-29(24)38)27-18-37(35-34-27)22-10-8-7-9-11-22;21-16-9-12-8-11(6-7-14(12)17-16)15-10-20(19-18-15)13-4-2-1-3-5-13;1-6-18(5,7-2)9-8-16-15(20)14-11(3)13(10-19)17-12(14)4;1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11;9-8-6-12(11-10-8)7-4-2-1-3-5-7/h7-13,16-18,32H,5-6,14-15H2,1-4H3,(H,31,39)(H,33,38);1-8,10H,9H2,(H,17,21);10H,6-9H2,1-5H3,(H-,16,17,19,20);5-7H,8H2,1-4H3,(H,16,17);1-6H/p+1/b24-17-;;;;
InChIKeyRVRDAJYDBHQABX-BLROEBPZSA-O
MW1563.51 g/mol
LogP12.04
Rot. Bonds20

About 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (PubChem CID 160624529) has the molecular formula C83H95BBrN18O8+ and a molecular weight of 1563.51 g/mol. Its IUPAC name is 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
PubChem CID160624529
Molecular FormulaC83H95BBrN18O8+
Molecular Weight1563.51 g/mol
Exact Mass1561.69
IUPAC Name4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
SMILESBrc1cn(-c2ccccc2)nn1.CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cn(-c5ccccc5)nn4)cc32)c1C.CC[N+](C)(CC)CCNC(=O)c1c(C)[nH]c(C=O)c1C.O=C1Cc2cc(-c3cn(-c4ccccc4)nn3)ccc2N1
InChIInChI=1S/C30H33N7O2.C16H12N4O.C15H25N3O2.C14H18BNO3.C8H6BrN3/c1-5-36(6-2)15-14-31-30(39)28-19(3)26(32-20(28)4)17-24-23-16-21(12-13-25(23)33-29(24)38)27-18-37(35-34-27)22-10-8-7-9-11-22;21-16-9-12-8-11(6-7-14(12)17-16)15-10-20(19-18-15)13-4-2-1-3-5-13;1-6-18(5,7-2)9-8-16-15(20)14-11(3)13(10-19)17-12(14)4;1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11;9-8-6-12(11-10-8)7-4-2-1-3-5-7/h7-13,16-18,32H,5-6,14-15H2,1-4H3,(H,31,39)(H,33,38);1-8,10H,9H2,(H,17,21);10H,6-9H2,1-5H3,(H-,16,17,19,20);5-7H,8H2,1-4H3,(H,16,17);1-6H/p+1/b24-17-;;;;
InChIKeyRVRDAJYDBHQABX-BLROEBPZSA-O
XLogP12.04
TPSA307.98 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms111
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001563.51
LogP ≤ 512.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (CID 160624529) is 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is Brc1cn(-c2ccccc2)nn1.CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cn(-c5ccccc5)nn4)cc32)c1C.CC[N+](C)(CC)CCNC(=O)c1c(C)[nH]c(C=O)c1C.O=C1Cc2cc(-c3cn(-c4ccccc4)nn3)ccc2N1.
What is the InChIKey of 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?
The InChIKey is RVRDAJYDBHQABX-BLROEBPZSA-O. The full InChI is InChI=1S/C30H33N7O2.C16H12N4O.C15H25N3O2.C14H18BNO3.C8H6BrN3/c1-5-36(6-2)15-14-31-30(39)28-19(3)26(32-20(28)4)17-24-23-16-21(12-13-25(23)33-29(24)38)27-18-37(35-34-27)22-10-8-7-9-11-22;21-16-9-12-8-11(6-7-14(12)17-16)15-10-20(19-18-15)13-4-2-1-3-5-13;1-6-18(5,7-2)9-8-16-15(20)14-11(3)13(10-19)17-12(14)4;1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11;9-8-6-12(11-10-8)7-4-2-1-3-5-7/h7-13,16-18,32H,5-6,14-15H2,1-4H3,(H,31,39)(H,33,38);1-8,10H,9H2,(H,17,21);10H,6-9H2,1-5H3,(H-,16,17,19,20);5-7H,8H2,1-4H3,(H,16,17);1-6H/p+1/b24-17-;;;;.
What are the key properties of 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?
4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one has a molecular weight of 1563.51 g/mol, XLogP of 12.04, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 160624529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).