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

C44H34N6O2 — CID 118724216

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

(3R,3'R,4'R)-1-benzyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile (PubChem CID 118724216) has the molecular formula C44H34N6O2 and a molecular weight of 678.80 g/mol. Its IUPAC name is (3R,3'R,4'R)-1-benzyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile.

Molecular Properties

• Compound Name: (3R,3'R,4'R)-1-benzyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile
• PubChem CID: 118724216
• Molecular Formula: C44H34N6O2
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.27
• IUPAC Name: (3R,3'R,4'R)-1-benzyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[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)N(Cc1ccccc1)c1ccccc12
• InChI: InChI=1S/C44H34N6O2/c1-48-29-43(28-45,41(51)34-25-46-37-23-13-11-21-33(34)37)40(35-27-50(32-19-9-4-10-20-32)47-39(35)31-17-7-3-8-18-31)44(48)36-22-12-14-24-38(36)49(42(44)52)26-30-15-5-2-6-16-30/h2-25,27,40,46H,26,29H2,1H3/t40-,43+,44+/m1/s1
• InChIKey: WNNDMDNKALXCQK-ANXVSDTMSA-N
• XLogP: 7.88
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,3'R,4'R)-1-benzyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile (CID 118724216) is (3R,3'R,4'R)-1-benzyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile.

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

The canonical SMILES for (3R,3'R,4'R)-1-benzyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[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)N(Cc1ccccc1)c1ccccc12.

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

The InChIKey is WNNDMDNKALXCQK-ANXVSDTMSA-N. The full InChI is InChI=1S/C44H34N6O2/c1-48-29-43(28-45,41(51)34-25-46-37-23-13-11-21-33(34)37)40(35-27-50(32-19-9-4-10-20-32)47-39(35)31-17-7-3-8-18-31)44(48)36-22-12-14-24-38(36)49(42(44)52)26-30-15-5-2-6-16-30/h2-25,27,40,46H,26,29H2,1H3/t40-,43+,44+/m1/s1.

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

(3R,3'R,4'R)-1-benzyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile has a molecular weight of 678.80 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'R)-1-benzyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile is sourced from PubChem (CID 118724216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).