(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine]

C35H37Cl2N3O3S — CID 150991025

IUPAC(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine]
SMILESC#Cc1ccc(OC2CCN(CCCS(C)(=O)=O)CC2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C35H37Cl2N3O3S/c1-3-24-8-11-33(43-28-13-17-40(18-14-28)16-5-19-44(2,41)42)29(20-24)34-35(23-39-32-22-27(37)9-10-31(32)35)30(12-15-38-34)25-6-4-7-26(36)21-25/h1,4,6-11,20-23,28,30,34,38H,5,12-19H2,2H3/t30-,34-,35-/m0/s1
InChIKeyLSCSTYXDRDBASW-RCTKZWLUSA-N
MW650.67 g/mol
LogP6.72
Rot. Bonds8

About (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine]

(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine] (PubChem CID 150991025) has the molecular formula C35H37Cl2N3O3S and a molecular weight of 650.67 g/mol. Its IUPAC name is (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine].

Molecular Properties

Compound Name(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine]
PubChem CID150991025
Molecular FormulaC35H37Cl2N3O3S
Molecular Weight650.67 g/mol
Exact Mass649.19
IUPAC Name(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine]
SMILESC#Cc1ccc(OC2CCN(CCCS(C)(=O)=O)CC2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C35H37Cl2N3O3S/c1-3-24-8-11-33(43-28-13-17-40(18-14-28)16-5-19-44(2,41)42)29(20-24)34-35(23-39-32-22-27(37)9-10-31(32)35)30(12-15-38-34)25-6-4-7-26(36)21-25/h1,4,6-11,20-23,28,30,34,38H,5,12-19H2,2H3/t30-,34-,35-/m0/s1
InChIKeyLSCSTYXDRDBASW-RCTKZWLUSA-N
XLogP6.72
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine] with MolForge

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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-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine]?
The IUPAC name of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine] (CID 150991025) is (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]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-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine]?
The canonical SMILES for (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine] is C#Cc1ccc(OC2CCN(CCCS(C)(=O)=O)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-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine]?
The InChIKey is LSCSTYXDRDBASW-RCTKZWLUSA-N. The full InChI is InChI=1S/C35H37Cl2N3O3S/c1-3-24-8-11-33(43-28-13-17-40(18-14-28)16-5-19-44(2,41)42)29(20-24)34-35(23-39-32-22-27(37)9-10-31(32)35)30(12-15-38-34)25-6-4-7-26(36)21-25/h1,4,6-11,20-23,28,30,34,38H,5,12-19H2,2H3/t30-,34-,35-/m0/s1.
What are the key properties of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine]?
(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-ethynyl-2-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine] has a molecular weight of 650.67 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[1-(3-methylsulfonylpropyl)piperidin-4-yl]oxyphenyl]spiro[indole-3,3'-piperidine] is sourced from PubChem (CID 150991025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).