(3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C31H28Cl2IN3O4 — CID 66641239

IUPAC(3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESCC(=O)N1CCC(Oc2ccc(I)cc2[C@@H]2NC(=O)C[C@H](c3cccc(Cl)c3)[C@@]23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C31H28Cl2IN3O4/c1-17(38)37-11-9-22(10-12-37)41-27-8-6-21(34)15-23(27)29-31(24-7-5-20(33)14-26(24)35-30(31)40)25(16-28(39)36-29)18-3-2-4-19(32)13-18/h2-8,13-15,22,25,29H,9-12,16H2,1H3,(H,35,40)(H,36,39)/t25-,29+,31-/m1/s1
InChIKeyPNRITHWTBYXHFI-JEVIFJNESA-N
MW704.39 g/mol
LogP6.22
Rot. Bonds4

About (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 66641239) has the molecular formula C31H28Cl2IN3O4 and a molecular weight of 704.39 g/mol. Its IUPAC name is (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID66641239
Molecular FormulaC31H28Cl2IN3O4
Molecular Weight704.39 g/mol
Exact Mass703.05
IUPAC Name(3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESCC(=O)N1CCC(Oc2ccc(I)cc2[C@@H]2NC(=O)C[C@H](c3cccc(Cl)c3)[C@@]23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C31H28Cl2IN3O4/c1-17(38)37-11-9-22(10-12-37)41-27-8-6-21(34)15-23(27)29-31(24-7-5-20(33)14-26(24)35-30(31)40)25(16-28(39)36-29)18-3-2-4-19(32)13-18/h2-8,13-15,22,25,29H,9-12,16H2,1H3,(H,35,40)(H,36,39)/t25-,29+,31-/m1/s1
InChIKeyPNRITHWTBYXHFI-JEVIFJNESA-N
XLogP6.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.39
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 66641239) is (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is CC(=O)N1CCC(Oc2ccc(I)cc2[C@@H]2NC(=O)C[C@H](c3cccc(Cl)c3)[C@@]23C(=O)Nc2cc(Cl)ccc23)CC1.
What is the InChIKey of (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is PNRITHWTBYXHFI-JEVIFJNESA-N. The full InChI is InChI=1S/C31H28Cl2IN3O4/c1-17(38)37-11-9-22(10-12-37)41-27-8-6-21(34)15-23(27)29-31(24-7-5-20(33)14-26(24)35-30(31)40)25(16-28(39)36-29)18-3-2-4-19(32)13-18/h2-8,13-15,22,25,29H,9-12,16H2,1H3,(H,35,40)(H,36,39)/t25-,29+,31-/m1/s1.
What are the key properties of (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 704.39 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R,6'S)-6'-[2-(1-acetylpiperidin-4-yl)oxy-5-iodophenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 66641239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).