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

C40H32N6O2 — CID 118724215

IUPAC(3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-3'-carbonitrile
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C
InChIInChI=1S/C40H32N6O2/c1-3-22-45-34-21-13-11-19-32(34)40(38(45)48)36(31-24-46(28-16-8-5-9-17-28)43-35(31)27-14-6-4-7-15-27)39(25-41,26-44(40)2)37(47)30-23-42-33-20-12-10-18-29(30)33/h3-21,23-24,36,42H,1,22,26H2,2H3/t36-,39+,40+/m1/s1
InChIKeyVGHIFFFACGWQHD-JDDRPVQOSA-N
MW628.74 g/mol
LogP6.87
Rot. Bonds7

About (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxo-1-prop-2-enylspiro[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-oxo-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-3'-carbonitrile (PubChem CID 118724215) has the molecular formula C40H32N6O2 and a molecular weight of 628.74 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-oxo-1-prop-2-enylspiro[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-oxo-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-3'-carbonitrile
PubChem CID118724215
Molecular FormulaC40H32N6O2
Molecular Weight628.74 g/mol
Exact Mass628.26
IUPAC Name(3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-3'-carbonitrile
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C
InChIInChI=1S/C40H32N6O2/c1-3-22-45-34-21-13-11-19-32(34)40(38(45)48)36(31-24-46(28-16-8-5-9-17-28)43-35(31)27-14-6-4-7-15-27)39(25-41,26-44(40)2)37(47)30-23-42-33-20-12-10-18-29(30)33/h3-21,23-24,36,42H,1,22,26H2,2H3/t36-,39+,40+/m1/s1
InChIKeyVGHIFFFACGWQHD-JDDRPVQOSA-N
XLogP6.87
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxo-1-prop-2-enylspiro[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'-methyl-2-oxo-1-prop-2-enylspiro[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-oxo-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-3'-carbonitrile (CID 118724215) is (3R,3'R,4'R)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxo-1-prop-2-enylspiro[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-oxo-1-prop-2-enylspiro[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-oxo-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-3'-carbonitrile is C=CCN1C(=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'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-3'-carbonitrile?
The InChIKey is VGHIFFFACGWQHD-JDDRPVQOSA-N. The full InChI is InChI=1S/C40H32N6O2/c1-3-22-45-34-21-13-11-19-32(34)40(38(45)48)36(31-24-46(28-16-8-5-9-17-28)43-35(31)27-14-6-4-7-15-27)39(25-41,26-44(40)2)37(47)30-23-42-33-20-12-10-18-29(30)33/h3-21,23-24,36,42H,1,22,26H2,2H3/t36-,39+,40+/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-oxo-1-prop-2-enylspiro[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-oxo-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-3'-carbonitrile has a molecular weight of 628.74 g/mol, XLogP of 6.87, 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)-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-3'-carbonitrile is sourced from PubChem (CID 118724215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).