3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline

C57H34N8S — CID 141104080

IUPAC3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline
SMILESc1ccc2nnc(-c3c(-c4ccc5ccccc5n4)c(-c4nccc5ccccc45)c(-c4cc5ccccc5[nH]4)c4c(-c5[nH]cc6ccccc56)c(-c5n[nH]c6ccccc56)sc34)cc2c1
InChIInChI=1S/C57H34N8S/c1-6-18-37-32(13-1)27-28-58-53(37)50-47(44-26-25-33-14-3-9-21-40(33)60-44)49(46-30-35-16-5-11-23-42(35)62-64-46)56-51(48(50)45-29-34-15-4-10-22-41(34)61-45)52(54-38-19-7-2-17-36(38)31-59-54)57(66-56)55-39-20-8-12-24-43(39)63-65-55/h1-31,59,61H,(H,63,65)
InChIKeyHAWSCNRRUCZJLX-UHFFFAOYSA-N
MW863.02 g/mol
LogP14.78
Rot. Bonds6

About 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline

3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline (PubChem CID 141104080) has the molecular formula C57H34N8S and a molecular weight of 863.02 g/mol. Its IUPAC name is 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline.

Molecular Properties

Compound Name3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline
PubChem CID141104080
Molecular FormulaC57H34N8S
Molecular Weight863.02 g/mol
Exact Mass862.26
IUPAC Name3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline
SMILESc1ccc2nnc(-c3c(-c4ccc5ccccc5n4)c(-c4nccc5ccccc45)c(-c4cc5ccccc5[nH]4)c4c(-c5[nH]cc6ccccc56)c(-c5n[nH]c6ccccc56)sc34)cc2c1
InChIInChI=1S/C57H34N8S/c1-6-18-37-32(13-1)27-28-58-53(37)50-47(44-26-25-33-14-3-9-21-40(33)60-44)49(46-30-35-16-5-11-23-42(35)62-64-46)56-51(48(50)45-29-34-15-4-10-22-41(34)61-45)52(54-38-19-7-2-17-36(38)31-59-54)57(66-56)55-39-20-8-12-24-43(39)63-65-55/h1-31,59,61H,(H,63,65)
InChIKeyHAWSCNRRUCZJLX-UHFFFAOYSA-N
XLogP14.78
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.02
LogP ≤ 514.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline?
The IUPAC name of 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline (CID 141104080) is 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline.
What is the SMILES notation for 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline?
The canonical SMILES for 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline is c1ccc2nnc(-c3c(-c4ccc5ccccc5n4)c(-c4nccc5ccccc45)c(-c4cc5ccccc5[nH]4)c4c(-c5[nH]cc6ccccc56)c(-c5n[nH]c6ccccc56)sc34)cc2c1.
What is the InChIKey of 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline?
The InChIKey is HAWSCNRRUCZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N8S/c1-6-18-37-32(13-1)27-28-58-53(37)50-47(44-26-25-33-14-3-9-21-40(33)60-44)49(46-30-35-16-5-11-23-42(35)62-64-46)56-51(48(50)45-29-34-15-4-10-22-41(34)61-45)52(54-38-19-7-2-17-36(38)31-59-54)57(66-56)55-39-20-8-12-24-43(39)63-65-55/h1-31,59,61H,(H,63,65).
What are the key properties of 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline?
3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline has a molecular weight of 863.02 g/mol, XLogP of 14.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-1-benzothiophen-7-yl]cinnoline is sourced from PubChem (CID 141104080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).