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

C50H31N5OS — CID 141080146

IUPAC2-[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
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4occ5ccccc45)c(-c4cc[nH]n4)c(-c4cc5ccccc5[nH]4)c3-c3[nH]cc4ccccc34)ccc2c1
InChIInChI=1S/C50H31N5OS/c1-6-16-34-32(14-1)27-51-49(34)47-43(38-22-21-29-11-3-8-18-36(29)53-38)46(42-26-31-13-5-10-20-41(31)57-42)48(50-35-17-7-2-15-33(35)28-56-50)44(39-23-24-52-55-39)45(47)40-25-30-12-4-9-19-37(30)54-40/h1-28,51,54H,(H,52,55)
InChIKeyYRYYBANZNJIESP-UHFFFAOYSA-N
MW749.90 g/mol
LogP13.88
Rot. Bonds6

About 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

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 (PubChem CID 141080146) has the molecular formula C50H31N5OS and a molecular weight of 749.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141080146
Molecular FormulaC50H31N5OS
Molecular Weight749.90 g/mol
Exact Mass749.22
IUPAC Name2-[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
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4occ5ccccc45)c(-c4cc[nH]n4)c(-c4cc5ccccc5[nH]4)c3-c3[nH]cc4ccccc34)ccc2c1
InChIInChI=1S/C50H31N5OS/c1-6-16-34-32(14-1)27-51-49(34)47-43(38-22-21-29-11-3-8-18-36(29)53-38)46(42-26-31-13-5-10-20-41(31)57-42)48(50-35-17-7-2-15-33(35)28-56-50)44(39-23-24-52-55-39)45(47)40-25-30-12-4-9-19-37(30)54-40/h1-28,51,54H,(H,52,55)
InChIKeyYRYYBANZNJIESP-UHFFFAOYSA-N
XLogP13.88
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.90
LogP ≤ 513.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
1-[(2S)-1-[[5-[3-(5-methylfuran-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-1-[(2S)-1-[[5-[3-(5-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]hydrazine
CID 91501037
4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
CID 123167562
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
23-(3-Pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene
CID 129040401
23-(3-Pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene
CID 129040405
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
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-4-(1H-pyrazol-3-yl)-9H-carbazole
CID 140969703
1-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-(2,3-dihydroindol-1-yl)-4-(1H-indol-2-yl)-6-quinolin-2-ylphenyl]isoquinoline
CID 140981088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4occ5ccccc45)c(-c4cc[nH]n4)c(-c4cc5ccccc5[nH]4)c3-c3[nH]cc4ccccc34)ccc2c1.
What is the InChIKey of 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?
The InChIKey is YRYYBANZNJIESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5OS/c1-6-16-34-32(14-1)27-51-49(34)47-43(38-22-21-29-11-3-8-18-36(29)53-38)46(42-26-31-13-5-10-20-41(31)57-42)48(50-35-17-7-2-15-33(35)28-56-50)44(39-23-24-52-55-39)45(47)40-25-30-12-4-9-19-37(30)54-40/h1-28,51,54H,(H,52,55).
What are the key properties of 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?
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 has a molecular weight of 749.90 g/mol, XLogP of 13.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141080146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).