5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C₂₈H₂₇N₃O₂ — CID 118551837

About 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118551837) has the molecular formula C₂₈H₂₇N₃O₂ and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
• PubChem CID: 118551837
• Molecular Formula: C₂₈H₂₇N₃O₂
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.21
• IUPAC Name: 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
• SMILES: CC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)cccc3[nH]2)cc1
• InChI: InChI=1S/C28H27N3O2/c1-28(2,32)21-9-6-18(7-10-21)26-15-24-23(4-3-5-25(24)31-26)19-8-11-27(20(14-19)16-29)33-22-12-13-30-17-22/h3-11,14-15,22,30-32H,12-13,17H2,1-2H3/t22-/m1/s1
• InChIKey: ZYYCDBHWQKIQAO-JOCHJYFZSA-N
• XLogP: 5.34
• TPSA: 81.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

The IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 118551837) is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

What is the SMILES notation for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

The canonical SMILES for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)cccc3[nH]2)cc1.

What is the InChIKey of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

The InChIKey is ZYYCDBHWQKIQAO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-28(2,32)21-9-6-18(7-10-21)26-15-24-23(4-3-5-25(24)31-26)19-8-11-27(20(14-19)16-29)33-22-12-13-30-17-22/h3-11,14-15,22,30-32H,12-13,17H2,1-2H3/t22-/m1/s1.

What are the key properties of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 437.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118551837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118551837 — identifiers, structure, computed properties (public domain)

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