(3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one

C47H48Br2IN7O7 — CID 164552115

About (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one

(3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one (PubChem CID 164552115) has the molecular formula C47H48Br2IN7O7 and a molecular weight of 1109.65 g/mol. Its IUPAC name is (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one.

Molecular Properties

• Compound Name: (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one
• PubChem CID: 164552115
• Molecular Formula: C47H48Br2IN7O7
• Molecular Weight: 1109.65 g/mol
• Exact Mass: 1107.10
• IUPAC Name: (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCOCCOCCOCCOCCN2C(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)c3cc(I)ccc32)CC1
• InChI: InChI=1S/C47H48Br2IN7O7/c48-39-27-31(28-40(49)44(39)58)26-38-37-29-33(50)8-11-41(37)56(47(38)59)17-19-61-21-23-63-25-24-62-22-20-60-18-16-55-14-12-34(13-15-55)57-46-42(45(51)52-30-53-46)43(54-57)32-6-9-36(10-7-32)64-35-4-2-1-3-5-35/h1-11,26-30,34,58H,12-25H2,(H2,51,52,53)/b38-26+
• InChIKey: UCEXVHQTAQABHQ-DZTJYMNTSA-N
• XLogP: 8.99
• TPSA: 159.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.65
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one?

The IUPAC name of (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one (CID 164552115) is (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one.

What is the SMILES notation for (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one?

The canonical SMILES for (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCOCCOCCOCCOCCN2C(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)c3cc(I)ccc32)CC1.

What is the InChIKey of (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one?

The InChIKey is UCEXVHQTAQABHQ-DZTJYMNTSA-N. The full InChI is InChI=1S/C47H48Br2IN7O7/c48-39-27-31(28-40(49)44(39)58)26-38-37-29-33(50)8-11-41(37)56(47(38)59)17-19-61-21-23-63-25-24-62-22-20-60-18-16-55-14-12-34(13-15-55)57-46-42(45(51)52-30-53-46)43(54-57)32-6-9-36(10-7-32)64-35-4-2-1-3-5-35/h1-11,26-30,34,58H,12-25H2,(H2,51,52,53)/b38-26+.

What are the key properties of (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one?

(3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one has a molecular weight of 1109.65 g/mol, XLogP of 8.99, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[2-[2-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodoindol-2-one is sourced from PubChem (CID 164552115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).