1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine

C44H27N9O — CID 141050967

IUPAC1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine
SMILESc1cnc(-c2c(-c3cnccn3)c(-c3ccn4ccccc34)c3c(-c4cc5ccccc5[nH]4)c(-c4[nH]cc5ccccc45)oc3c2-c2cccnn2)nc1
InChIInChI=1S/C44H27N9O/c1-3-11-28-27(10-1)24-49-41(28)43-38(32-23-26-9-2-4-12-30(26)51-32)39-35(29-15-22-53-21-6-5-14-34(29)53)36(33-25-45-19-20-46-33)40(44-47-16-8-17-48-44)37(42(39)54-43)31-13-7-18-50-52-31/h1-25,49,51H
InChIKeyCNMTVTZXOZYPHM-UHFFFAOYSA-N
MW697.76 g/mol
LogP10.02
Rot. Bonds6

About 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine

1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine (PubChem CID 141050967) has the molecular formula C44H27N9O and a molecular weight of 697.76 g/mol. Its IUPAC name is 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine.

Molecular Properties

Compound Name1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine
PubChem CID141050967
Molecular FormulaC44H27N9O
Molecular Weight697.76 g/mol
Exact Mass697.23
IUPAC Name1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine
SMILESc1cnc(-c2c(-c3cnccn3)c(-c3ccn4ccccc34)c3c(-c4cc5ccccc5[nH]4)c(-c4[nH]cc5ccccc45)oc3c2-c2cccnn2)nc1
InChIInChI=1S/C44H27N9O/c1-3-11-28-27(10-1)24-49-41(28)43-38(32-23-26-9-2-4-12-30(26)51-32)39-35(29-15-22-53-21-6-5-14-34(29)53)36(33-25-45-19-20-46-33)40(44-47-16-8-17-48-44)37(42(39)54-43)31-13-7-18-50-52-31/h1-25,49,51H
InChIKeyCNMTVTZXOZYPHM-UHFFFAOYSA-N
XLogP10.02
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.76
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine?
The IUPAC name of 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine (CID 141050967) is 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine.
What is the SMILES notation for 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine?
The canonical SMILES for 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine is c1cnc(-c2c(-c3cnccn3)c(-c3ccn4ccccc34)c3c(-c4cc5ccccc5[nH]4)c(-c4[nH]cc5ccccc45)oc3c2-c2cccnn2)nc1.
What is the InChIKey of 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine?
The InChIKey is CNMTVTZXOZYPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N9O/c1-3-11-28-27(10-1)24-49-41(28)43-38(32-23-26-9-2-4-12-30(26)51-32)39-35(29-15-22-53-21-6-5-14-34(29)53)36(33-25-45-19-20-46-33)40(44-47-16-8-17-48-44)37(42(39)54-43)31-13-7-18-50-52-31/h1-25,49,51H.
What are the key properties of 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine?
1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine has a molecular weight of 697.76 g/mol, XLogP of 10.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine is sourced from PubChem (CID 141050967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).