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

C40H32N6O2 — CID 118724226

IUPAC(1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
SMILESCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12
InChIInChI=1S/C40H32N6O2/c1-44-33-20-11-9-18-31(33)40(38(44)48)36(30-24-46(27-15-6-3-7-16-27)43-35(30)26-13-4-2-5-14-26)39(25-41,34-21-12-22-45(34)40)37(47)29-23-42-32-19-10-8-17-28(29)32/h2-11,13-20,23-24,34,36,42H,12,21-22H2,1H3/t34?,36-,39+,40+/m1/s1
InChIKeyCRKYMMVXKPSNER-IIQUXBQOSA-N
MW628.74 g/mol
LogP6.85
Rot. Bonds5

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

(1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile (PubChem CID 118724226) has the molecular formula C40H32N6O2 and a molecular weight of 628.74 g/mol. Its IUPAC name is (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
PubChem CID118724226
Molecular FormulaC40H32N6O2
Molecular Weight628.74 g/mol
Exact Mass628.26
IUPAC Name(1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
SMILESCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12
InChIInChI=1S/C40H32N6O2/c1-44-33-20-11-9-18-31(33)40(38(44)48)36(30-24-46(27-15-6-3-7-16-27)43-35(30)26-13-4-2-5-14-26)39(25-41,34-21-12-22-45(34)40)37(47)29-23-42-32-19-10-8-17-28(29)32/h2-11,13-20,23-24,34,36,42H,12,21-22H2,1H3/t34?,36-,39+,40+/m1/s1
InChIKeyCRKYMMVXKPSNER-IIQUXBQOSA-N
XLogP6.85
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The IUPAC name of (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile (CID 118724226) is (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile.
What is the SMILES notation for (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The canonical SMILES for (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile is CN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12.
What is the InChIKey of (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The InChIKey is CRKYMMVXKPSNER-IIQUXBQOSA-N. The full InChI is InChI=1S/C40H32N6O2/c1-44-33-20-11-9-18-31(33)40(38(44)48)36(30-24-46(27-15-6-3-7-16-27)43-35(30)26-13-4-2-5-14-26)39(25-41,34-21-12-22-45(34)40)37(47)29-23-42-32-19-10-8-17-28(29)32/h2-11,13-20,23-24,34,36,42H,12,21-22H2,1H3/t34?,36-,39+,40+/m1/s1.
What are the key properties of (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
(1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile has a molecular weight of 628.74 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-1'-methyl-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile is sourced from PubChem (CID 118724226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).