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

C46H36N6O2 — CID 118724224

IUPAC(1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
SMILESN#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C46H36N6O2/c47-30-45(43(53)35-27-48-38-23-12-10-21-34(35)38)40-25-14-26-51(40)46(37-22-11-13-24-39(37)50(44(46)54)28-31-15-4-1-5-16-31)42(45)36-29-52(33-19-8-3-9-20-33)49-41(36)32-17-6-2-7-18-32/h1-13,15-24,27,29,40,42,48H,14,25-26,28H2/t40?,42-,45+,46+/m1/s1
InChIKeyWUGOSUDUKWOXIJ-MHVPCMDFSA-N
MW704.83 g/mol
LogP8.42
Rot. Bonds7

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

(1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile (PubChem CID 118724224) has the molecular formula C46H36N6O2 and a molecular weight of 704.83 g/mol. Its IUPAC name is (1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
PubChem CID118724224
Molecular FormulaC46H36N6O2
Molecular Weight704.83 g/mol
Exact Mass704.29
IUPAC Name(1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
SMILESN#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C46H36N6O2/c47-30-45(43(53)35-27-48-38-23-12-10-21-34(35)38)40-25-14-26-51(40)46(37-22-11-13-24-39(37)50(44(46)54)28-31-15-4-1-5-16-31)42(45)36-29-52(33-19-8-3-9-20-33)49-41(36)32-17-6-2-7-18-32/h1-13,15-24,27,29,40,42,48H,14,25-26,28H2/t40?,42-,45+,46+/m1/s1
InChIKeyWUGOSUDUKWOXIJ-MHVPCMDFSA-N
XLogP8.42
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-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)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The IUPAC name of (1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile (CID 118724224) is (1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile.
What is the SMILES notation for (1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The canonical SMILES for (1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile is N#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The InChIKey is WUGOSUDUKWOXIJ-MHVPCMDFSA-N. The full InChI is InChI=1S/C46H36N6O2/c47-30-45(43(53)35-27-48-38-23-12-10-21-34(35)38)40-25-14-26-51(40)46(37-22-11-13-24-39(37)50(44(46)54)28-31-15-4-1-5-16-31)42(45)36-29-52(33-19-8-3-9-20-33)49-41(36)32-17-6-2-7-18-32/h1-13,15-24,27,29,40,42,48H,14,25-26,28H2/t40?,42-,45+,46+/m1/s1.
What are the key properties of (1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
(1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile has a molecular weight of 704.83 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1'-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile is sourced from PubChem (CID 118724224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).