(1'R,2'R,3R)-5-chloro-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

C39H29ClN6O2 — CID 118724228

IUPAC(1'R,2'R,3R)-5-chloro-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)Nc3ccc(Cl)cc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C39H29ClN6O2/c40-25-17-18-32-30(20-25)39(37(48)43-32)35(29-22-46(26-12-5-2-6-13-26)44-34(29)24-10-3-1-4-11-24)38(23-41,33-16-9-19-45(33)39)36(47)28-21-42-31-15-8-7-14-27(28)31/h1-8,10-15,17-18,20-22,33,35,42H,9,16,19H2,(H,43,48)/t33?,35-,38+,39+/m1/s1
InChIKeyLXDFOIUXWRUURI-GGFWBKMRSA-N
MW649.15 g/mol
LogP7.48
Rot. Bonds5

About (1'R,2'R,3R)-5-chloro-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)-5-chloro-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 118724228) has the molecular formula C39H29ClN6O2 and a molecular weight of 649.15 g/mol. Its IUPAC name is (1'R,2'R,3R)-5-chloro-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)-5-chloro-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 CID118724228
Molecular FormulaC39H29ClN6O2
Molecular Weight649.15 g/mol
Exact Mass648.20
IUPAC Name(1'R,2'R,3R)-5-chloro-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)Nc3ccc(Cl)cc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C39H29ClN6O2/c40-25-17-18-32-30(20-25)39(37(48)43-32)35(29-22-46(26-12-5-2-6-13-26)44-34(29)24-10-3-1-4-11-24)38(23-41,33-16-9-19-45(33)39)36(47)28-21-42-31-15-8-7-14-27(28)31/h1-8,10-15,17-18,20-22,33,35,42H,9,16,19H2,(H,43,48)/t33?,35-,38+,39+/m1/s1
InChIKeyLXDFOIUXWRUURI-GGFWBKMRSA-N
XLogP7.48
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.15
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1'R,2'R,3R)-5-chloro-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)-5-chloro-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)-5-chloro-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 118724228) is (1'R,2'R,3R)-5-chloro-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)-5-chloro-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)-5-chloro-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)Nc3ccc(Cl)cc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (1'R,2'R,3R)-5-chloro-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 LXDFOIUXWRUURI-GGFWBKMRSA-N. The full InChI is InChI=1S/C39H29ClN6O2/c40-25-17-18-32-30(20-25)39(37(48)43-32)35(29-22-46(26-12-5-2-6-13-26)44-34(29)24-10-3-1-4-11-24)38(23-41,33-16-9-19-45(33)39)36(47)28-21-42-31-15-8-7-14-27(28)31/h1-8,10-15,17-18,20-22,33,35,42H,9,16,19H2,(H,43,48)/t33?,35-,38+,39+/m1/s1.
What are the key properties of (1'R,2'R,3R)-5-chloro-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)-5-chloro-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 649.15 g/mol, XLogP of 7.48, 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)-5-chloro-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 118724228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).