(3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C29H24Cl4N2O4 — CID 59448394

IUPAC(3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESO=C1N[C@H](c2cc(Cl)ccc2OC2CCOCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H](c2cccc(Cl)c2)[C@@H]1Cl
InChIInChI=1S/C29H24Cl4N2O4/c30-16-3-1-2-15(12-16)24-25(33)27(36)35-26(29(24)21-6-4-18(32)14-22(21)34-28(29)37)20-13-17(31)5-7-23(20)39-19-8-10-38-11-9-19/h1-7,12-14,19,24-26H,8-11H2,(H,34,37)(H,35,36)/t24-,25+,26-,29+/m1/s1
InChIKeyPTUOBBXKSCNSGP-KGWIZABPSA-N
MW606.33 g/mol
LogP6.66
Rot. Bonds4

About (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 59448394) has the molecular formula C29H24Cl4N2O4 and a molecular weight of 606.33 g/mol. Its IUPAC name is (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID59448394
Molecular FormulaC29H24Cl4N2O4
Molecular Weight606.33 g/mol
Exact Mass604.05
IUPAC Name(3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESO=C1N[C@H](c2cc(Cl)ccc2OC2CCOCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H](c2cccc(Cl)c2)[C@@H]1Cl
InChIInChI=1S/C29H24Cl4N2O4/c30-16-3-1-2-15(12-16)24-25(33)27(36)35-26(29(24)21-6-4-18(32)14-22(21)34-28(29)37)20-13-17(31)5-7-23(20)39-19-8-10-38-11-9-19/h1-7,12-14,19,24-26H,8-11H2,(H,34,37)(H,35,36)/t24-,25+,26-,29+/m1/s1
InChIKeyPTUOBBXKSCNSGP-KGWIZABPSA-N
XLogP6.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.33
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 59448394) is (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is O=C1N[C@H](c2cc(Cl)ccc2OC2CCOCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H](c2cccc(Cl)c2)[C@@H]1Cl.
What is the InChIKey of (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is PTUOBBXKSCNSGP-KGWIZABPSA-N. The full InChI is InChI=1S/C29H24Cl4N2O4/c30-16-3-1-2-15(12-16)24-25(33)27(36)35-26(29(24)21-6-4-18(32)14-22(21)34-28(29)37)20-13-17(31)5-7-23(20)39-19-8-10-38-11-9-19/h1-7,12-14,19,24-26H,8-11H2,(H,34,37)(H,35,36)/t24-,25+,26-,29+/m1/s1.
What are the key properties of (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 606.33 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'S,6'R)-3',6-dichloro-6'-[5-chloro-2-(oxan-4-yloxy)phenyl]-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 59448394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).