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

C38H30N6O2 — CID 118724218

IUPAC(3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile
SMILESCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C
InChIInChI=1S/C38H30N6O2/c1-42-24-37(23-39,35(45)28-21-40-31-19-11-9-17-27(28)31)34(38(42)30-18-10-12-20-32(30)43(2)36(38)46)29-22-44(26-15-7-4-8-16-26)41-33(29)25-13-5-3-6-14-25/h3-22,34,40H,24H2,1-2H3/t34-,37+,38+/m1/s1
InChIKeyGSDZVXLFBVQLDA-FTMYYPKXSA-N
MW602.70 g/mol
LogP6.31
Rot. Bonds5

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

(3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile (PubChem CID 118724218) has the molecular formula C38H30N6O2 and a molecular weight of 602.70 g/mol. Its IUPAC name is (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1,1'-dimethyl-2-oxospiro[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)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile
PubChem CID118724218
Molecular FormulaC38H30N6O2
Molecular Weight602.70 g/mol
Exact Mass602.24
IUPAC Name(3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile
SMILESCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C
InChIInChI=1S/C38H30N6O2/c1-42-24-37(23-39,35(45)28-21-40-31-19-11-9-17-27(28)31)34(38(42)30-18-10-12-20-32(30)43(2)36(38)46)29-22-44(26-15-7-4-8-16-26)41-33(29)25-13-5-3-6-14-25/h3-22,34,40H,24H2,1-2H3/t34-,37+,38+/m1/s1
InChIKeyGSDZVXLFBVQLDA-FTMYYPKXSA-N
XLogP6.31
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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)-1,1'-dimethyl-2-oxospiro[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)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile (CID 118724218) is (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1,1'-dimethyl-2-oxospiro[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)-1,1'-dimethyl-2-oxospiro[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)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile is CN1C(=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)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile?
The InChIKey is GSDZVXLFBVQLDA-FTMYYPKXSA-N. The full InChI is InChI=1S/C38H30N6O2/c1-42-24-37(23-39,35(45)28-21-40-31-19-11-9-17-27(28)31)34(38(42)30-18-10-12-20-32(30)43(2)36(38)46)29-22-44(26-15-7-4-8-16-26)41-33(29)25-13-5-3-6-14-25/h3-22,34,40H,24H2,1-2H3/t34-,37+,38+/m1/s1.
What are the key properties of (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile?
(3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile has a molecular weight of 602.70 g/mol, XLogP of 6.31, 5 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)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1,1'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carbonitrile is sourced from PubChem (CID 118724218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).