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

C42H34N6O2 — CID 118724223

IUPAC(1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxo-1'-prop-2-enylspiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12
InChIInChI=1S/C42H34N6O2/c1-2-23-46-35-21-12-10-19-33(35)42(40(46)50)38(32-26-48(29-16-7-4-8-17-29)45-37(32)28-14-5-3-6-15-28)41(27-43,36-22-13-24-47(36)42)39(49)31-25-44-34-20-11-9-18-30(31)34/h2-12,14-21,25-26,36,38,44H,1,13,22-24H2/t36?,38-,41+,42+/m1/s1
InChIKeyAIEPOCFOPQWQTQ-NBRVXRETSA-N
MW654.77 g/mol
LogP7.40
Rot. Bonds7

About (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxo-1'-prop-2-enylspiro[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)-2'-oxo-1'-prop-2-enylspiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile (PubChem CID 118724223) has the molecular formula C42H34N6O2 and a molecular weight of 654.77 g/mol. Its IUPAC name is (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxo-1'-prop-2-enylspiro[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)-2'-oxo-1'-prop-2-enylspiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
PubChem CID118724223
Molecular FormulaC42H34N6O2
Molecular Weight654.77 g/mol
Exact Mass654.27
IUPAC Name(1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxo-1'-prop-2-enylspiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12
InChIInChI=1S/C42H34N6O2/c1-2-23-46-35-21-12-10-19-33(35)42(40(46)50)38(32-26-48(29-16-7-4-8-17-29)45-37(32)28-14-5-3-6-15-28)41(27-43,36-22-13-24-47(36)42)39(49)31-25-44-34-20-11-9-18-30(31)34/h2-12,14-21,25-26,36,38,44H,1,13,22-24H2/t36?,38-,41+,42+/m1/s1
InChIKeyAIEPOCFOPQWQTQ-NBRVXRETSA-N
XLogP7.40
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxo-1'-prop-2-enylspiro[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)-2'-oxo-1'-prop-2-enylspiro[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)-2'-oxo-1'-prop-2-enylspiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile (CID 118724223) is (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxo-1'-prop-2-enylspiro[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)-2'-oxo-1'-prop-2-enylspiro[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)-2'-oxo-1'-prop-2-enylspiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile is C=CCN1C(=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)-2'-oxo-1'-prop-2-enylspiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The InChIKey is AIEPOCFOPQWQTQ-NBRVXRETSA-N. The full InChI is InChI=1S/C42H34N6O2/c1-2-23-46-35-21-12-10-19-33(35)42(40(46)50)38(32-26-48(29-16-7-4-8-17-29)45-37(32)28-14-5-3-6-15-28)41(27-43,36-22-13-24-47(36)42)39(49)31-25-44-34-20-11-9-18-30(31)34/h2-12,14-21,25-26,36,38,44H,1,13,22-24H2/t36?,38-,41+,42+/m1/s1.
What are the key properties of (1R,2R,3R)-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxo-1'-prop-2-enylspiro[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)-2'-oxo-1'-prop-2-enylspiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile has a molecular weight of 654.77 g/mol, XLogP of 7.40, 7 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)-2'-oxo-1'-prop-2-enylspiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile is sourced from PubChem (CID 118724223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).