3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole

C42H26N8O — CID 141300117

IUPAC3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole
SMILESc1ccc2[nH]c(-c3c(-c4n[nH]c5ccccc45)c(-c4ncncn4)cc4oc(-c5[nH]cc6ccccc56)c(-c5ccn6ccccc56)c34)cc2c1
InChIInChI=1S/C42H26N8O/c1-3-11-26-25(10-1)21-44-40(26)41-36(28-16-18-50-17-8-7-15-33(28)50)38-34(51-41)20-29(42-45-22-43-23-46-42)35(39-27-12-4-6-14-31(27)48-49-39)37(38)32-19-24-9-2-5-13-30(24)47-32/h1-23,44,47H,(H,48,49)
InChIKeyZVGOQHRNLMDBKQ-UHFFFAOYSA-N
MW658.73 g/mol
LogP10.04
Rot. Bonds5

About 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole

3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole (PubChem CID 141300117) has the molecular formula C42H26N8O and a molecular weight of 658.73 g/mol. Its IUPAC name is 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole.

Molecular Properties

Compound Name3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole
PubChem CID141300117
Molecular FormulaC42H26N8O
Molecular Weight658.73 g/mol
Exact Mass658.22
IUPAC Name3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole
SMILESc1ccc2[nH]c(-c3c(-c4n[nH]c5ccccc45)c(-c4ncncn4)cc4oc(-c5[nH]cc6ccccc56)c(-c5ccn6ccccc56)c34)cc2c1
InChIInChI=1S/C42H26N8O/c1-3-11-26-25(10-1)21-44-40(26)41-36(28-16-18-50-17-8-7-15-33(28)50)38-34(51-41)20-29(42-45-22-43-23-46-42)35(39-27-12-4-6-14-31(27)48-49-39)37(38)32-19-24-9-2-5-13-30(24)47-32/h1-23,44,47H,(H,48,49)
InChIKeyZVGOQHRNLMDBKQ-UHFFFAOYSA-N
XLogP10.04
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole with MolForge

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Related Compounds

5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 157393309
5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 161920886
7-[2-Cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one
CID 70998425
2-carbazol-9-yl-7-(9H-carbazol-4-yl)-4-pyridin-4-yl-[1]benzofuro[3,2-d]pyrimidine
CID 123887086
5-[3-[9-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 134232995
N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137387851
4-Carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 137433924
2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole
CID 141035974
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
4-[6-(1H-benzimidazol-2-yl)-7-dibenzofuran-1-yl-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-1H-indazol-5-yl]-1H-benzotriazole
CID 141113485
1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline
CID 141124483
1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline
CID 141174455

Frequently Asked Questions

What is the IUPAC name of 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole?
The IUPAC name of 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole (CID 141300117) is 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole.
What is the SMILES notation for 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole?
The canonical SMILES for 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole is c1ccc2[nH]c(-c3c(-c4n[nH]c5ccccc45)c(-c4ncncn4)cc4oc(-c5[nH]cc6ccccc56)c(-c5ccn6ccccc56)c34)cc2c1.
What is the InChIKey of 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole?
The InChIKey is ZVGOQHRNLMDBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N8O/c1-3-11-26-25(10-1)21-44-40(26)41-36(28-16-18-50-17-8-7-15-33(28)50)38-34(51-41)20-29(42-45-22-43-23-46-42)35(39-27-12-4-6-14-31(27)48-49-39)37(38)32-19-24-9-2-5-13-30(24)47-32/h1-23,44,47H,(H,48,49).
What are the key properties of 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole?
3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole has a molecular weight of 658.73 g/mol, XLogP of 10.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-indolizin-1-yl-4-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-6-(1,3,5-triazin-2-yl)-1-benzofuran-5-yl]-1H-indazole is sourced from PubChem (CID 141300117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).