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

C41H36N6O2 — CID 118724217

About (3R,3'R,4'R)-1-butyl-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-butyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile (PubChem CID 118724217) has the molecular formula C41H36N6O2 and a molecular weight of 644.78 g/mol. Its IUPAC name is (3R,3'R,4'R)-1-butyl-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-butyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile
• PubChem CID: 118724217
• Molecular Formula: C41H36N6O2
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.29
• IUPAC Name: (3R,3'R,4'R)-1-butyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile
• SMILES: CCCCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C
• InChI: InChI=1S/C41H36N6O2/c1-3-4-23-46-35-22-14-12-20-33(35)41(39(46)49)37(32-25-47(29-17-9-6-10-18-29)44-36(32)28-15-7-5-8-16-28)40(26-42,27-45(41)2)38(48)31-24-43-34-21-13-11-19-30(31)34/h5-22,24-25,37,43H,3-4,23,27H2,1-2H3/t37-,40+,41+/m1/s1
• InChIKey: ANNVCAPJAIGFJZ-RERQWFPOSA-N
• XLogP: 7.48
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	7.48
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-butyl-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-butyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile (CID 118724217) is (3R,3'R,4'R)-1-butyl-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-butyl-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-butyl-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile is CCCCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C.

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

The InChIKey is ANNVCAPJAIGFJZ-RERQWFPOSA-N. The full InChI is InChI=1S/C41H36N6O2/c1-3-4-23-46-35-22-14-12-20-33(35)41(39(46)49)37(32-25-47(29-17-9-6-10-18-29)44-36(32)28-15-7-5-8-16-28)40(26-42,27-45(41)2)38(48)31-24-43-34-21-13-11-19-30(31)34/h5-22,24-25,37,43H,3-4,23,27H2,1-2H3/t37-,40+,41+/m1/s1.

What are the key properties of (3R,3'R,4'R)-1-butyl-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-butyl-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 644.78 g/mol, XLogP of 7.48, 8 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-butyl-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 118724217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).