6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid

C66H53BBrN9O5 — CID 160650098

IUPAC6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid
SMILESCn1ccc2ccc(N3Cc4ccc(-c5cccnc5)cc4C3=O)cc21.Cn1ccc2ccc(N3Cc4ccc(-c5cccnc5)cc4C3=O)cc21.Cn1ccc2ccc(N3Cc4ccc(Br)cc4C3=O)cc21.OB(O)c1cccnc1
InChIInChI=1S/2C22H17N3O.C17H13BrN2O.C5H6BNO2/c2*1-24-10-8-15-6-7-19(12-21(15)24)25-14-18-5-4-16(11-20(18)22(25)26)17-3-2-9-23-13-17;1-19-7-6-11-3-5-14(9-16(11)19)20-10-12-2-4-13(18)8-15(12)17(20)21;8-6(9)5-2-1-3-7-4-5/h2*2-13H,14H2,1H3;2-9H,10H2,1H3;1-4,8-9H
InChIKeyRKHNLURNKYJRTL-UHFFFAOYSA-N
MW1142.92 g/mol
LogP11.66
Rot. Bonds6

About 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid

6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid (PubChem CID 160650098) has the molecular formula C66H53BBrN9O5 and a molecular weight of 1142.92 g/mol. Its IUPAC name is 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid.

Molecular Properties

Compound Name6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid
PubChem CID160650098
Molecular FormulaC66H53BBrN9O5
Molecular Weight1142.92 g/mol
Exact Mass1141.34
IUPAC Name6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid
SMILESCn1ccc2ccc(N3Cc4ccc(-c5cccnc5)cc4C3=O)cc21.Cn1ccc2ccc(N3Cc4ccc(-c5cccnc5)cc4C3=O)cc21.Cn1ccc2ccc(N3Cc4ccc(Br)cc4C3=O)cc21.OB(O)c1cccnc1
InChIInChI=1S/2C22H17N3O.C17H13BrN2O.C5H6BNO2/c2*1-24-10-8-15-6-7-19(12-21(15)24)25-14-18-5-4-16(11-20(18)22(25)26)17-3-2-9-23-13-17;1-19-7-6-11-3-5-14(9-16(11)19)20-10-12-2-4-13(18)8-15(12)17(20)21;8-6(9)5-2-1-3-7-4-5/h2*2-13H,14H2,1H3;2-9H,10H2,1H3;1-4,8-9H
InChIKeyRKHNLURNKYJRTL-UHFFFAOYSA-N
XLogP11.66
TPSA154.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.92
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid?
The IUPAC name of 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid (CID 160650098) is 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid.
What is the SMILES notation for 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid?
The canonical SMILES for 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid is Cn1ccc2ccc(N3Cc4ccc(-c5cccnc5)cc4C3=O)cc21.Cn1ccc2ccc(N3Cc4ccc(-c5cccnc5)cc4C3=O)cc21.Cn1ccc2ccc(N3Cc4ccc(Br)cc4C3=O)cc21.OB(O)c1cccnc1.
What is the InChIKey of 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid?
The InChIKey is RKHNLURNKYJRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17N3O.C17H13BrN2O.C5H6BNO2/c2*1-24-10-8-15-6-7-19(12-21(15)24)25-14-18-5-4-16(11-20(18)22(25)26)17-3-2-9-23-13-17;1-19-7-6-11-3-5-14(9-16(11)19)20-10-12-2-4-13(18)8-15(12)17(20)21;8-6(9)5-2-1-3-7-4-5/h2*2-13H,14H2,1H3;2-9H,10H2,1H3;1-4,8-9H.
What are the key properties of 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid?
6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid has a molecular weight of 1142.92 g/mol, XLogP of 11.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-methylindol-6-yl)-3H-isoindol-1-one;bis(2-(1-methylindol-6-yl)-6-pyridin-3-yl-3H-isoindol-1-one);pyridin-3-ylboronic acid is sourced from PubChem (CID 160650098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).