3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole

C47H32N6O — CID 141107884

IUPAC3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole
SMILESc1ccc2c(c1)CCN2c1cc2c(-c3occ4ccccc34)[nH]c(-c3n[nH]c4ccccc34)c2c(-c2ccn3ccccc23)c1-c1cc2ccccc2[nH]1
InChIInChI=1S/C47H32N6O/c1-4-14-31-30(13-1)27-54-47(31)45-34-26-40(53-24-20-28-11-3-8-18-38(28)53)43(37-25-29-12-2-6-16-35(29)48-37)41(33-21-23-52-22-10-9-19-39(33)52)42(34)46(49-45)44-32-15-5-7-17-36(32)50-51-44/h1-19,21-23,25-27,48-49H,20,24H2,(H,50,51)
InChIKeyLVOCJAGKFRCCOI-UHFFFAOYSA-N
MW696.81 g/mol
LogP11.89
Rot. Bonds5

About 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole

3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole (PubChem CID 141107884) has the molecular formula C47H32N6O and a molecular weight of 696.81 g/mol. Its IUPAC name is 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole.

Molecular Properties

Compound Name3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole
PubChem CID141107884
Molecular FormulaC47H32N6O
Molecular Weight696.81 g/mol
Exact Mass696.26
IUPAC Name3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole
SMILESc1ccc2c(c1)CCN2c1cc2c(-c3occ4ccccc34)[nH]c(-c3n[nH]c4ccccc34)c2c(-c2ccn3ccccc23)c1-c1cc2ccccc2[nH]1
InChIInChI=1S/C47H32N6O/c1-4-14-31-30(13-1)27-54-47(31)45-34-26-40(53-24-20-28-11-3-8-18-38(28)53)43(37-25-29-12-2-6-16-35(29)48-37)41(33-21-23-52-22-10-9-19-39(33)52)42(34)46(49-45)44-32-15-5-7-17-36(32)50-51-44/h1-19,21-23,25-27,48-49H,20,24H2,(H,50,51)
InChIKeyLVOCJAGKFRCCOI-UHFFFAOYSA-N
XLogP11.89
TPSA81.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 511.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[6-(furan-2-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
CID 137645361
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 137113061
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridine
CID 137114526
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole
CID 137115319
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137115790
(2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine
CID 11497955
(2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
CID 11627043
(2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
CID 11670304
3-[[5-[5-[5-[(2S)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile
CID 69132609
3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile
CID 69132617
(2S)-1-[[6-(furan-2-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 69132706
(2S)-1-[[5-(3-ethyl-2H-indazol-5-yl)-6-(furan-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 69133227

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole?
The IUPAC name of 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole (CID 141107884) is 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole.
What is the SMILES notation for 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole?
The canonical SMILES for 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole is c1ccc2c(c1)CCN2c1cc2c(-c3occ4ccccc34)[nH]c(-c3n[nH]c4ccccc34)c2c(-c2ccn3ccccc23)c1-c1cc2ccccc2[nH]1.
What is the InChIKey of 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole?
The InChIKey is LVOCJAGKFRCCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N6O/c1-4-14-31-30(13-1)27-54-47(31)45-34-26-40(53-24-20-28-11-3-8-18-38(28)53)43(37-25-29-12-2-6-16-35(29)48-37)41(33-21-23-52-22-10-9-19-39(33)52)42(34)46(49-45)44-32-15-5-7-17-36(32)50-51-44/h1-19,21-23,25-27,48-49H,20,24H2,(H,50,51).
What are the key properties of 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole?
3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole has a molecular weight of 696.81 g/mol, XLogP of 11.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-benzofuran-1-yl)-5-(2,3-dihydroindol-1-yl)-7-indolizin-1-yl-6-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-indazole is sourced from PubChem (CID 141107884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).