(1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile

C39H30N6O2 — CID 118724222

IUPAC(1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile
SMILESN#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C39H30N6O2/c40-24-38(36(46)28-22-41-31-18-9-7-16-27(28)31)33-20-11-21-44(33)39(30-17-8-10-19-32(30)42-37(39)47)35(38)29-23-45(26-14-5-2-6-15-26)43-34(29)25-12-3-1-4-13-25/h1-10,12-19,22-23,33,35,41H,11,20-21H2,(H,42,47)/t33?,35-,38+,39+/m1/s1
InChIKeyOPSFVQOOGNAYSD-GGFWBKMRSA-N
MW614.71 g/mol
LogP6.82
Rot. Bonds5

About (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile

(1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile (PubChem CID 118724222) has the molecular formula C39H30N6O2 and a molecular weight of 614.71 g/mol. Its IUPAC name is (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile.

Molecular Properties

Compound Name(1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile
PubChem CID118724222
Molecular FormulaC39H30N6O2
Molecular Weight614.71 g/mol
Exact Mass614.24
IUPAC Name(1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile
SMILESN#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C39H30N6O2/c40-24-38(36(46)28-22-41-31-18-9-7-16-27(28)31)33-20-11-21-44(33)39(30-17-8-10-19-32(30)42-37(39)47)35(38)29-23-45(26-14-5-2-6-15-26)43-34(29)25-12-3-1-4-13-25/h1-10,12-19,22-23,33,35,41H,11,20-21H2,(H,42,47)/t33?,35-,38+,39+/m1/s1
InChIKeyOPSFVQOOGNAYSD-GGFWBKMRSA-N
XLogP6.82
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile?
The IUPAC name of (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile (CID 118724222) is (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile.
What is the SMILES notation for (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile?
The canonical SMILES for (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile is N#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile?
The InChIKey is OPSFVQOOGNAYSD-GGFWBKMRSA-N. The full InChI is InChI=1S/C39H30N6O2/c40-24-38(36(46)28-22-41-31-18-9-7-16-27(28)31)33-20-11-21-44(33)39(30-17-8-10-19-32(30)42-37(39)47)35(38)29-23-45(26-14-5-2-6-15-26)43-34(29)25-12-3-1-4-13-25/h1-10,12-19,22-23,33,35,41H,11,20-21H2,(H,42,47)/t33?,35-,38+,39+/m1/s1.
What are the key properties of (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile?
(1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile has a molecular weight of 614.71 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile is sourced from PubChem (CID 118724222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).