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

C33H35Cl3N2O2 — CID 151220358

IUPAC(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine]
SMILESCC1(C)CC(Oc2ccc(Cl)cc2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC(C)(C)O1
InChIInChI=1S/C33H35Cl3N2O2/c1-31(2)17-24(18-32(3,4)40-31)39-29-11-9-22(35)15-25(29)30-33(19-38-28-16-23(36)8-10-27(28)33)26(12-13-37-30)20-6-5-7-21(34)14-20/h5-11,14-16,19,24,26,30,37H,12-13,17-18H2,1-4H3/t26-,30-,33-/m0/s1
InChIKeyNMDQDVRKEXSZAD-ZMAXYJRFSA-N
MW598.01 g/mol
LogP9.23
Rot. Bonds4

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

(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine] (PubChem CID 151220358) has the molecular formula C33H35Cl3N2O2 and a molecular weight of 598.01 g/mol. Its IUPAC name is (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine].

Molecular Properties

Compound Name(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine]
PubChem CID151220358
Molecular FormulaC33H35Cl3N2O2
Molecular Weight598.01 g/mol
Exact Mass596.18
IUPAC Name(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine]
SMILESCC1(C)CC(Oc2ccc(Cl)cc2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC(C)(C)O1
InChIInChI=1S/C33H35Cl3N2O2/c1-31(2)17-24(18-32(3,4)40-31)39-29-11-9-22(35)15-25(29)30-33(19-38-28-16-23(36)8-10-27(28)33)26(12-13-37-30)20-6-5-7-21(34)14-20/h5-11,14-16,19,24,26,30,37H,12-13,17-18H2,1-4H3/t26-,30-,33-/m0/s1
InChIKeyNMDQDVRKEXSZAD-ZMAXYJRFSA-N
XLogP9.23
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.01
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-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-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine]?
The IUPAC name of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine] (CID 151220358) is (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-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-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine]?
The canonical SMILES for (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine] is CC1(C)CC(Oc2ccc(Cl)cc2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC(C)(C)O1.
What is the InChIKey of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine]?
The InChIKey is NMDQDVRKEXSZAD-ZMAXYJRFSA-N. The full InChI is InChI=1S/C33H35Cl3N2O2/c1-31(2)17-24(18-32(3,4)40-31)39-29-11-9-22(35)15-25(29)30-33(19-38-28-16-23(36)8-10-27(28)33)26(12-13-37-30)20-6-5-7-21(34)14-20/h5-11,14-16,19,24,26,30,37H,12-13,17-18H2,1-4H3/t26-,30-,33-/m0/s1.
What are the key properties of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine]?
(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine] has a molecular weight of 598.01 g/mol, XLogP of 9.23, 4 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-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine] is sourced from PubChem (CID 151220358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).