3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one

C53H33N5O3S — CID 141394607

IUPAC3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1C(c2n[nH]c3ccccc23)=C(c2cc3ccccc3[nH]2)N(c2cc3ccccc3s2)C1(c1cc2ccccc2o1)c1nccc2ccccc12
InChIInChI=1S/C53H33N5O3S/c59-52-38(27-33-15-3-11-23-43(33)61-52)48-47(49-37-19-7-9-21-40(37)56-57-49)50(41-28-32-14-2-8-20-39(32)55-41)58(46-30-35-17-5-12-24-44(35)62-46)53(48,45-29-34-16-4-10-22-42(34)60-45)51-36-18-6-1-13-31(36)25-26-54-51/h1-30,48,55H,(H,56,57)
InChIKeyVDNODHJXUAVUFL-UHFFFAOYSA-N
MW819.95 g/mol
LogP12.78
Rot. Bonds6

About 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one

3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one (PubChem CID 141394607) has the molecular formula C53H33N5O3S and a molecular weight of 819.95 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one
PubChem CID141394607
Molecular FormulaC53H33N5O3S
Molecular Weight819.95 g/mol
Exact Mass819.23
IUPAC Name3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1C(c2n[nH]c3ccccc23)=C(c2cc3ccccc3[nH]2)N(c2cc3ccccc3s2)C1(c1cc2ccccc2o1)c1nccc2ccccc12
InChIInChI=1S/C53H33N5O3S/c59-52-38(27-33-15-3-11-23-43(33)61-52)48-47(49-37-19-7-9-21-40(37)56-57-49)50(41-28-32-14-2-8-20-39(32)55-41)58(46-30-35-17-5-12-24-44(35)62-46)53(48,45-29-34-16-4-10-22-42(34)60-45)51-36-18-6-1-13-31(36)25-26-54-51/h1-30,48,55H,(H,56,57)
InChIKeyVDNODHJXUAVUFL-UHFFFAOYSA-N
XLogP12.78
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.95
LogP ≤ 512.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-1-benzyl-3-cyclohexyl-2-cyclopentyl-6-(furan-2-yl)-2-isoquinolin-1-yl-1-naphthalen-1-yl-1-phenyl-5-(1H-pyrazol-3-yl)-1-thiophen-2-yl-1,3-benzothiazole
CID 140095237
2-[3-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrazol-3-yl)phenyl]quinoline
CID 141080146
3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(2,3-dihydroindol-1-yl)-2-(1H-indol-2-yl)-4-(triazin-4-yl)-3H-indole
CID 141145263
5-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]-1,3-bis(1-benzothiophen-2-yl)-4-(2H-isoindol-1-yl)indazole
CID 141186216
1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline
CID 141223066
4-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-indazol-3-yl)-6-(1H-inden-1-yl)-3-(1H-indol-2-yl)phenyl]pyrido[3,2-d]triazine
CID 141286195
3-(1-benzofuran-2-yl)-3-(2H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-1,2-oxazole
CID 141385587

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one (CID 141394607) is 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1C1C(c2n[nH]c3ccccc23)=C(c2cc3ccccc3[nH]2)N(c2cc3ccccc3s2)C1(c1cc2ccccc2o1)c1nccc2ccccc12.
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one?
The InChIKey is VDNODHJXUAVUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5O3S/c59-52-38(27-33-15-3-11-23-43(33)61-52)48-47(49-37-19-7-9-21-40(37)56-57-49)50(41-28-32-14-2-8-20-39(32)55-41)58(46-30-35-17-5-12-24-44(35)62-46)53(48,45-29-34-16-4-10-22-42(34)60-45)51-36-18-6-1-13-31(36)25-26-54-51/h1-30,48,55H,(H,56,57).
What are the key properties of 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one?
3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one has a molecular weight of 819.95 g/mol, XLogP of 12.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-3H-pyrrol-3-yl]chromen-2-one is sourced from PubChem (CID 141394607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).