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

C37H27ClN6O2 — CID 118724220

About (3R,3'R,4'R)-5-chloro-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)-5-chloro-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile (PubChem CID 118724220) has the molecular formula C37H27ClN6O2 and a molecular weight of 623.12 g/mol. Its IUPAC name is (3R,3'R,4'R)-5-chloro-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)-5-chloro-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile
• PubChem CID: 118724220
• Molecular Formula: C37H27ClN6O2
• Molecular Weight: 623.12 g/mol
• Exact Mass: 622.19
• IUPAC Name: (3R,3'R,4'R)-5-chloro-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)Nc1ccc(Cl)cc12
• InChI: InChI=1S/C37H27ClN6O2/c1-43-22-36(21-39,34(45)27-19-40-30-15-9-8-14-26(27)30)33(37(43)29-18-24(38)16-17-31(29)41-35(37)46)28-20-44(25-12-6-3-7-13-25)42-32(28)23-10-4-2-5-11-23/h2-20,33,40H,22H2,1H3,(H,41,46)/t33-,36+,37+/m1/s1
• InChIKey: BCRPXJKJNHFOEM-HTVAGRJCSA-N
• XLogP: 6.94
• TPSA: 106.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.12
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'R)-5-chloro-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)-5-chloro-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile (CID 118724220) is (3R,3'R,4'R)-5-chloro-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)-5-chloro-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)-5-chloro-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)Nc1ccc(Cl)cc12.

What is the InChIKey of (3R,3'R,4'R)-5-chloro-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 BCRPXJKJNHFOEM-HTVAGRJCSA-N. The full InChI is InChI=1S/C37H27ClN6O2/c1-43-22-36(21-39,34(45)27-19-40-30-15-9-8-14-26(27)30)33(37(43)29-18-24(38)16-17-31(29)41-35(37)46)28-20-44(25-12-6-3-7-13-25)42-32(28)23-10-4-2-5-11-23/h2-20,33,40H,22H2,1H3,(H,41,46)/t33-,36+,37+/m1/s1.

What are the key properties of (3R,3'R,4'R)-5-chloro-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)-5-chloro-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 623.12 g/mol, XLogP of 6.94, 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)-5-chloro-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 118724220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).