(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine]

C33H26Cl2N2O2 — CID 158471925

IUPAC(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine]
SMILESC#Cc1ccc(Oc2ccc(OC)cc2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C33H26Cl2N2O2/c1-3-21-7-14-31(39-26-11-9-25(38-2)10-12-26)27(17-21)32-33(20-37-30-19-24(35)8-13-29(30)33)28(15-16-36-32)22-5-4-6-23(34)18-22/h1,4-14,17-20,28,32,36H,15-16H2,2H3/t28-,32-,33-/m0/s1
InChIKeyHGLKNMAPQHTADC-RMFXYIPJSA-N
MW553.49 g/mol
LogP8.25
Rot. Bonds5

About (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine]

(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine] (PubChem CID 158471925) has the molecular formula C33H26Cl2N2O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine].

Molecular Properties

Compound Name(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine]
PubChem CID158471925
Molecular FormulaC33H26Cl2N2O2
Molecular Weight553.49 g/mol
Exact Mass552.14
IUPAC Name(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine]
SMILESC#Cc1ccc(Oc2ccc(OC)cc2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C33H26Cl2N2O2/c1-3-21-7-14-31(39-26-11-9-25(38-2)10-12-26)27(17-21)32-33(20-37-30-19-24(35)8-13-29(30)33)28(15-16-36-32)22-5-4-6-23(34)18-22/h1,4-14,17-20,28,32,36H,15-16H2,2H3/t28-,32-,33-/m0/s1
InChIKeyHGLKNMAPQHTADC-RMFXYIPJSA-N
XLogP8.25
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine]?
The IUPAC name of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine] (CID 158471925) is (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine].
What is the SMILES notation for (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine]?
The canonical SMILES for (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine] is C#Cc1ccc(Oc2ccc(OC)cc2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1.
What is the InChIKey of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine]?
The InChIKey is HGLKNMAPQHTADC-RMFXYIPJSA-N. The full InChI is InChI=1S/C33H26Cl2N2O2/c1-3-21-7-14-31(39-26-11-9-25(38-2)10-12-26)27(17-21)32-33(20-37-30-19-24(35)8-13-29(30)33)28(15-16-36-32)22-5-4-6-23(34)18-22/h1,4-14,17-20,28,32,36H,15-16H2,2H3/t28-,32-,33-/m0/s1.
What are the key properties of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine]?
(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine] has a molecular weight of 553.49 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-(4-methoxyphenoxy)phenyl]spiro[indole-3,3'-piperidine] is sourced from PubChem (CID 158471925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).