(3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile

C37H28N6O2 — CID 118724214

About (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile

(3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile (PubChem CID 118724214) has the molecular formula C37H28N6O2 and a molecular weight of 588.67 g/mol. Its IUPAC name is (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile.

Molecular Properties

• Compound Name: (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile
• PubChem CID: 118724214
• Molecular Formula: C37H28N6O2
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.23
• IUPAC Name: (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile
• SMILES: CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C37H28N6O2/c1-42-23-36(22-38,34(44)27-20-39-30-18-10-8-16-26(27)30)33(37(42)29-17-9-11-19-31(29)40-35(37)45)28-21-43(25-14-6-3-7-15-25)41-32(28)24-12-4-2-5-13-24/h2-21,33,39H,23H2,1H3,(H,40,45)/t33-,36+,37+/m1/s1
• InChIKey: LPTVULPJOMNTHU-HTVAGRJCSA-N
• XLogP: 6.29
• TPSA: 106.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile?

The IUPAC name of (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile (CID 118724214) is (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile.

What is the SMILES notation for (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile?

The canonical SMILES for (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile is CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@]12C(=O)Nc1ccccc12.

What is the InChIKey of (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile?

The InChIKey is LPTVULPJOMNTHU-HTVAGRJCSA-N. The full InChI is InChI=1S/C37H28N6O2/c1-42-23-36(22-38,34(44)27-20-39-30-18-10-8-16-26(27)30)33(37(42)29-17-9-11-19-31(29)40-35(37)45)28-21-43(25-14-6-3-7-15-25)41-32(28)24-12-4-2-5-13-24/h2-21,33,39H,23H2,1H3,(H,40,45)/t33-,36+,37+/m1/s1.

What are the key properties of (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile?

(3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile has a molecular weight of 588.67 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile is sourced from PubChem (CID 118724214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).