(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C30H35Cl2N3O3 — CID 68964798

IUPAC(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC/C=C(/CC)[C@@H]1N(CCCN2CCOCC2)C(=O)C[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H35Cl2N3O3/c1-3-20(4-2)28-30(24-10-9-23(32)18-26(24)33-29(30)37)25(21-7-5-8-22(31)17-21)19-27(36)35(28)12-6-11-34-13-15-38-16-14-34/h3,5,7-10,17-18,25,28H,4,6,11-16,19H2,1-2H3,(H,33,37)/b20-3-/t25-,28+,30-/m1/s1
InChIKeyRTJYDIMSKIHAAD-MEBBAQIGSA-N
MW556.53 g/mol
LogP5.65
Rot. Bonds7

About (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 68964798) has the molecular formula C30H35Cl2N3O3 and a molecular weight of 556.53 g/mol. Its IUPAC name is (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID68964798
Molecular FormulaC30H35Cl2N3O3
Molecular Weight556.53 g/mol
Exact Mass555.21
IUPAC Name(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC/C=C(/CC)[C@@H]1N(CCCN2CCOCC2)C(=O)C[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H35Cl2N3O3/c1-3-20(4-2)28-30(24-10-9-23(32)18-26(24)33-29(30)37)25(21-7-5-8-22(31)17-21)19-27(36)35(28)12-6-11-34-13-15-38-16-14-34/h3,5,7-10,17-18,25,28H,4,6,11-16,19H2,1-2H3,(H,33,37)/b20-3-/t25-,28+,30-/m1/s1
InChIKeyRTJYDIMSKIHAAD-MEBBAQIGSA-N
XLogP5.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 68964798) is (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is C/C=C(/CC)[C@@H]1N(CCCN2CCOCC2)C(=O)C[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is RTJYDIMSKIHAAD-MEBBAQIGSA-N. The full InChI is InChI=1S/C30H35Cl2N3O3/c1-3-20(4-2)28-30(24-10-9-23(32)18-26(24)33-29(30)37)25(21-7-5-8-22(31)17-21)19-27(36)35(28)12-6-11-34-13-15-38-16-14-34/h3,5,7-10,17-18,25,28H,4,6,11-16,19H2,1-2H3,(H,33,37)/b20-3-/t25-,28+,30-/m1/s1.
What are the key properties of (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 556.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 68964798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).