2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

C114H117BBrN11O12S4 — CID 159812577

About 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (PubChem CID 159812577) has the molecular formula C114H117BBrN11O12S4 and a molecular weight of 2052.24 g/mol. Its IUPAC name is 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
• PubChem CID: 159812577
• Molecular Formula: C114H117BBrN11O12S4
• Molecular Weight: 2052.24 g/mol
• Exact Mass: 2049.70
• IUPAC Name: 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
• SMILES: Brc1ccc(-c2ccccc2)s1.CC1(C)OB(c2ccc3c(c2)NC(=O)C3)OC1(C)C.CCN(CC)CCN.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(-c5ccccc5)s4)ccc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(-c5ccccc5)s4)ccc32)c(C)c1C(=O)O.Cc1[nH]c(C=O)c(C)c1C(=O)O.O=C1Cc2ccc(-c3ccc(-c4ccccc4)s3)cc2N1
• InChI: InChI=1S/C32H34N4O2S.C26H20N2O3S.C18H13NOS.C14H18BNO3.C10H7BrS.C8H9NO3.C6H16N2/c1-5-36(6-2)17-16-33-32(38)30-20(3)26(34-21(30)4)19-25-24-13-12-23(18-27(24)35-31(25)37)29-15-14-28(39-29)22-10-8-7-9-11-22;1-14-20(27-15(2)24(14)26(30)31)13-19-18-9-8-17(12-21(18)28-25(19)29)23-11-10-22(32-23)16-6-4-3-5-7-16;20-18-11-13-6-7-14(10-15(13)19-18)17-9-8-16(21-17)12-4-2-1-3-5-12;1-13(2)14(3,4)19-15(18-13)10-6-5-9-7-12(17)16-11(9)8-10;11-10-7-6-9(12-10)8-4-2-1-3-5-8;1-4-6(3-10)9-5(2)7(4)8(11)12;1-3-8(4-2)6-5-7/h7-15,18-19,34H,5-6,16-17H2,1-4H3,(H,33,38)(H,35,37);3-13,27H,1-2H3,(H,28,29)(H,30,31);1-10H,11H2,(H,19,20);5-6,8H,7H2,1-4H3,(H,16,17);1-7H;3,9H,1-2H3,(H,11,12);3-7H2,1-2H3/b25-19-;19-13-
• InChIKey: NLFGBEMEEUDRNV-HDFUEFCUSA-N
• XLogP: 24.47
• TPSA: 335.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2052.24
LogP ≤ 5	24.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

The IUPAC name of 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (CID 159812577) is 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.

What is the SMILES notation for 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

The canonical SMILES for 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is Brc1ccc(-c2ccccc2)s1.CC1(C)OB(c2ccc3c(c2)NC(=O)C3)OC1(C)C.CCN(CC)CCN.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(-c5ccccc5)s4)ccc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(-c5ccccc5)s4)ccc32)c(C)c1C(=O)O.Cc1[nH]c(C=O)c(C)c1C(=O)O.O=C1Cc2ccc(-c3ccc(-c4ccccc4)s3)cc2N1.

What is the InChIKey of 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

The InChIKey is NLFGBEMEEUDRNV-HDFUEFCUSA-N. The full InChI is InChI=1S/C32H34N4O2S.C26H20N2O3S.C18H13NOS.C14H18BNO3.C10H7BrS.C8H9NO3.C6H16N2/c1-5-36(6-2)17-16-33-32(38)30-20(3)26(34-21(30)4)19-25-24-13-12-23(18-27(24)35-31(25)37)29-15-14-28(39-29)22-10-8-7-9-11-22;1-14-20(27-15(2)24(14)26(30)31)13-19-18-9-8-17(12-21(18)28-25(19)29)23-11-10-22(32-23)16-6-4-3-5-7-16;20-18-11-13-6-7-14(10-15(13)19-18)17-9-8-16(21-17)12-4-2-1-3-5-12;1-13(2)14(3,4)19-15(18-13)10-6-5-9-7-12(17)16-11(9)8-10;11-10-7-6-9(12-10)8-4-2-1-3-5-8;1-4-6(3-10)9-5(2)7(4)8(11)12;1-3-8(4-2)6-5-7/h7-15,18-19,34H,5-6,16-17H2,1-4H3,(H,33,38)(H,35,37);3-13,27H,1-2H3,(H,28,29)(H,30,31);1-10H,11H2,(H,19,20);5-6,8H,7H2,1-4H3,(H,16,17);1-7H;3,9H,1-2H3,(H,11,12);3-7H2,1-2H3/b25-19-;19-13-;;;;;.

What are the key properties of 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one has a molecular weight of 2052.24 g/mol, XLogP of 24.47, 23 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-phenylthiophene;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;2,4-dimethyl-5-[(Z)-[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;6-(5-phenylthiophen-2-yl)-1,3-dihydroindol-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 159812577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).