2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole

C₄₉H₂₉N₇OS — CID 141036197

About 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole

2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole (PubChem CID 141036197) has the molecular formula C₄₉H₂₉N₇OS and a molecular weight of 763.89 g/mol. Its IUPAC name is 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole
• PubChem CID: 141036197
• Molecular Formula: C₄₉H₂₉N₇OS
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.22
• IUPAC Name: 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole
• SMILES: c1ccc2[nH]c(-c3c(-c4[nH]cc5ccccc45)c(-n4ncc5ccccc54)c4nc(-c5n[nH]c6c5ccc5ccccc56)oc4c3-c3cc4ccccc4s3)cc2c1
• InChI: InChI=1S/C49H29N7OS/c1-6-16-32-27(11-1)21-22-34-43(32)54-55-45(34)49-53-46-47(56-37-19-9-4-15-31(37)26-51-56)42(44-33-17-7-2-14-30(33)25-50-44)40(36-23-28-12-3-8-18-35(28)52-36)41(48(46)57-49)39-24-29-13-5-10-20-38(29)58-39/h1-26,50,52H,(H,54,55)
• InChIKey: HXDDQIAWMUYICO-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 104.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole?

The IUPAC name of 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole (CID 141036197) is 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole.

What is the SMILES notation for 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole?

The canonical SMILES for 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole is c1ccc2[nH]c(-c3c(-c4[nH]cc5ccccc45)c(-n4ncc5ccccc54)c4nc(-c5n[nH]c6c5ccc5ccccc56)oc4c3-c3cc4ccccc4s3)cc2c1.

What is the InChIKey of 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole?

The InChIKey is HXDDQIAWMUYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7OS/c1-6-16-32-27(11-1)21-22-34-43(32)54-55-45(34)49-53-46-47(56-37-19-9-4-15-31(37)26-51-56)42(44-33-17-7-2-14-30(33)25-50-44)40(36-23-28-12-3-8-18-35(28)52-36)41(48(46)57-49)39-24-29-13-5-10-20-38(29)58-39/h1-26,50,52H,(H,54,55).

What are the key properties of 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole?

2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole has a molecular weight of 763.89 g/mol, XLogP of 13.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 141036197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141036197 — identifiers, structure, computed properties (public domain)

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