2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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

C86H87BBrN9O8S3 — CID 158145217

IUPAC2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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
SMILESBrc1ccc(-c2ccccc2)s1.CC1(C)OB(c2ccc3c(c2)NC(=O)C3)OC1(C)C.Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(-c5ccccc5)s4)ccc32)c(C)c1C(=O)N1CCN(C)CC1.Cc1[nH]c(C=O)c(C)c1C(=O)N1CCN(C)CC1.O=C1Cc2ccc(-c3ccc(-c4ccccc4)s3)cc2N1
InChIInChI=1S/C31H30N4O2S.C18H13NOS.C14H18BNO3.C13H19N3O2.C10H7BrS/c1-19-25(32-20(2)29(19)31(37)35-15-13-34(3)14-16-35)18-24-23-10-9-22(17-26(23)33-30(24)36)28-12-11-27(38-28)21-7-5-4-6-8-21;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;1-9-11(8-17)14-10(2)12(9)13(18)16-6-4-15(3)5-7-16;11-10-7-6-9(12-10)8-4-2-1-3-5-8/h4-12,17-18,32H,13-16H2,1-3H3,(H,33,36);1-10H,11H2,(H,19,20);5-6,8H,7H2,1-4H3,(H,16,17);8,14H,4-7H2,1-3H3;1-7H/b24-18-;;;;
InChIKeyFUKZJQGAOQSBSM-APFLPVAISA-N
MW1561.61 g/mol
LogP16.97
Rot. Bonds10

About 2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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 158145217) has the molecular formula C86H87BBrN9O8S3 and a molecular weight of 1561.61 g/mol. Its IUPAC name is 2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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 Name2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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 CID158145217
Molecular FormulaC86H87BBrN9O8S3
Molecular Weight1561.61 g/mol
Exact Mass1559.51
IUPAC Name2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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
SMILESBrc1ccc(-c2ccccc2)s1.CC1(C)OB(c2ccc3c(c2)NC(=O)C3)OC1(C)C.Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(-c5ccccc5)s4)ccc32)c(C)c1C(=O)N1CCN(C)CC1.Cc1[nH]c(C=O)c(C)c1C(=O)N1CCN(C)CC1.O=C1Cc2ccc(-c3ccc(-c4ccccc4)s3)cc2N1
InChIInChI=1S/C31H30N4O2S.C18H13NOS.C14H18BNO3.C13H19N3O2.C10H7BrS/c1-19-25(32-20(2)29(19)31(37)35-15-13-34(3)14-16-35)18-24-23-10-9-22(17-26(23)33-30(24)36)28-12-11-27(38-28)21-7-5-4-6-8-21;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;1-9-11(8-17)14-10(2)12(9)13(18)16-6-4-15(3)5-7-16;11-10-7-6-9(12-10)8-4-2-1-3-5-8/h4-12,17-18,32H,13-16H2,1-3H3,(H,33,36);1-10H,11H2,(H,19,20);5-6,8H,7H2,1-4H3,(H,16,17);8,14H,4-7H2,1-3H3;1-7H/b24-18-;;;;
InChIKeyFUKZJQGAOQSBSM-APFLPVAISA-N
XLogP16.97
TPSA201.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.61
LogP ≤ 516.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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 158145217) is 2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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.Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(-c5ccccc5)s4)ccc32)c(C)c1C(=O)N1CCN(C)CC1.Cc1[nH]c(C=O)c(C)c1C(=O)N1CCN(C)CC1.O=C1Cc2ccc(-c3ccc(-c4ccccc4)s3)cc2N1.
What is the InChIKey of 2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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 FUKZJQGAOQSBSM-APFLPVAISA-N. The full InChI is InChI=1S/C31H30N4O2S.C18H13NOS.C14H18BNO3.C13H19N3O2.C10H7BrS/c1-19-25(32-20(2)29(19)31(37)35-15-13-34(3)14-16-35)18-24-23-10-9-22(17-26(23)33-30(24)36)28-12-11-27(38-28)21-7-5-4-6-8-21;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;1-9-11(8-17)14-10(2)12(9)13(18)16-6-4-15(3)5-7-16;11-10-7-6-9(12-10)8-4-2-1-3-5-8/h4-12,17-18,32H,13-16H2,1-3H3,(H,33,36);1-10H,11H2,(H,19,20);5-6,8H,7H2,1-4H3,(H,16,17);8,14H,4-7H2,1-3H3;1-7H/b24-18-;;;;.
What are the key properties of 2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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 1561.61 g/mol, XLogP of 16.97, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-phenylthiophene;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(5-phenylthiophen-2-yl)-1H-indol-2-one;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 158145217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).