2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide

C60H54F3N7O5 — CID 135215783

About 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide

2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 135215783) has the molecular formula C60H54F3N7O5 and a molecular weight of 1010.13 g/mol. Its IUPAC name is 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 135215783
• Molecular Formula: C60H54F3N7O5
• Molecular Weight: 1010.13 g/mol
• Exact Mass: 1009.41
• IUPAC Name: 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide
• SMILES: COc1ccc(-c2cc(-c3ccc(C[C@@H](NC(=O)Cc4c[nH]c5ccc(O)cc45)c4ncccc4-c4ccc(OC)cc4)cc3)cnc2[C@H](Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
• InChI: InChI=1S/C60H54F3N7O5/c1-74-45-23-18-40(19-24-45)47-12-8-28-64-57(47)52(67-55(72)32-43-35-65-51-27-22-44(71)33-49(43)51)30-38-14-16-39(17-15-38)42-31-50(41-20-25-46(75-2)26-21-41)58(66-34-42)53(29-37-9-4-3-5-10-37)68-56(73)36-70-54-13-7-6-11-48(54)59(69-70)60(61,62)63/h3-5,8-10,12,14-28,31,33-35,52-53,65,71H,6-7,11,13,29-30,32,36H2,1-2H3,(H,67,72)(H,68,73)/t52-,53+/m1/s1
• InChIKey: NWSCPXVDBBABCN-UVJRJONQSA-N
• XLogP: 11.52
• TPSA: 156.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.13
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide (CID 135215783) is 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide is COc1ccc(-c2cc(-c3ccc(C[C@@H](NC(=O)Cc4c[nH]c5ccc(O)cc45)c4ncccc4-c4ccc(OC)cc4)cc3)cnc2[C@H](Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.

What is the InChIKey of 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is NWSCPXVDBBABCN-UVJRJONQSA-N. The full InChI is InChI=1S/C60H54F3N7O5/c1-74-45-23-18-40(19-24-45)47-12-8-28-64-57(47)52(67-55(72)32-43-35-65-51-27-22-44(71)33-49(43)51)30-38-14-16-39(17-15-38)42-31-50(41-20-25-46(75-2)26-21-41)58(66-34-42)53(29-37-9-4-3-5-10-37)68-56(73)36-70-54-13-7-6-11-48(54)59(69-70)60(61,62)63/h3-5,8-10,12,14-28,31,33-35,52-53,65,71H,6-7,11,13,29-30,32,36H2,1-2H3,(H,67,72)(H,68,73)/t52-,53+/m1/s1.

What are the key properties of 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide?

2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 1010.13 g/mol, XLogP of 11.52, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-hydroxy-1H-indol-3-yl)-N-[(1R)-2-[4-[5-(4-methoxyphenyl)-6-[(1S)-2-phenyl-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 135215783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).