1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine

C48H33N5O — CID 140979666

IUPAC1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine
SMILESc1ccc2c(c1)CC(c1c(N3CCc4ccccc43)oc3cc(-c4ccn5ccccc45)c(-c4cc5ccccc5[nH]4)c(-c4[nH]cc5ccccc45)c13)=N2
InChIInChI=1S/C48H33N5O/c1-5-15-33-32(14-1)28-49-47(33)46-43(38-25-30-12-2-6-16-36(30)50-38)35(34-21-23-52-22-10-9-19-41(34)52)27-42-45(46)44(39-26-31-13-3-7-17-37(31)51-39)48(54-42)53-24-20-29-11-4-8-18-40(29)53/h1-19,21-23,25,27-28,49-50H,20,24,26H2
InChIKeyPYZILUCHUQYHHP-UHFFFAOYSA-N
MW695.83 g/mol
LogP12.02
Rot. Bonds5

About 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine

1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine (PubChem CID 140979666) has the molecular formula C48H33N5O and a molecular weight of 695.83 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine
PubChem CID140979666
Molecular FormulaC48H33N5O
Molecular Weight695.83 g/mol
Exact Mass695.27
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine
SMILESc1ccc2c(c1)CC(c1c(N3CCc4ccccc43)oc3cc(-c4ccn5ccccc45)c(-c4cc5ccccc5[nH]4)c(-c4[nH]cc5ccccc45)c13)=N2
InChIInChI=1S/C48H33N5O/c1-5-15-33-32(14-1)28-49-47(33)46-43(38-25-30-12-2-6-16-36(30)50-38)35(34-21-23-52-22-10-9-19-41(34)52)27-42-45(46)44(39-26-31-13-3-7-17-37(31)51-39)48(54-42)53-24-20-29-11-4-8-18-40(29)53/h1-19,21-23,25,27-28,49-50H,20,24,26H2
InChIKeyPYZILUCHUQYHHP-UHFFFAOYSA-N
XLogP12.02
TPSA64.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.83
LogP ≤ 512.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine (CID 140979666) is 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine is c1ccc2c(c1)CC(c1c(N3CCc4ccccc43)oc3cc(-c4ccn5ccccc45)c(-c4cc5ccccc5[nH]4)c(-c4[nH]cc5ccccc45)c13)=N2.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine?
The InChIKey is PYZILUCHUQYHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5O/c1-5-15-33-32(14-1)28-49-47(33)46-43(38-25-30-12-2-6-16-36(30)50-38)35(34-21-23-52-22-10-9-19-41(34)52)27-42-45(46)44(39-26-31-13-3-7-17-37(31)51-39)48(54-42)53-24-20-29-11-4-8-18-40(29)53/h1-19,21-23,25,27-28,49-50H,20,24,26H2.
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine?
1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine has a molecular weight of 695.83 g/mol, XLogP of 12.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-3-(3H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-benzofuran-6-yl]indolizine is sourced from PubChem (CID 140979666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).