(3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C22H20BrClN2O2 — CID 68956426

IUPAC(3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC=C(CC)[C@@H]1NC(=O)C[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C22H20BrClN2O2/c1-3-12(2)20-22(16-8-7-14(23)10-18(16)25-21(22)28)17(11-19(27)26-20)13-5-4-6-15(24)9-13/h4-10,17,20H,2-3,11H2,1H3,(H,25,28)(H,26,27)/t17-,20+,22-/m1/s1
InChIKeyGDLGRMKDFCURGM-PIPMEXSNSA-N
MW459.77 g/mol
LogP4.93
Rot. Bonds3

About (3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 68956426) has the molecular formula C22H20BrClN2O2 and a molecular weight of 459.77 g/mol. Its IUPAC name is (3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID68956426
Molecular FormulaC22H20BrClN2O2
Molecular Weight459.77 g/mol
Exact Mass458.04
IUPAC Name(3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC=C(CC)[C@@H]1NC(=O)C[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C22H20BrClN2O2/c1-3-12(2)20-22(16-8-7-14(23)10-18(16)25-21(22)28)17(11-19(27)26-20)13-5-4-6-15(24)9-13/h4-10,17,20H,2-3,11H2,1H3,(H,25,28)(H,26,27)/t17-,20+,22-/m1/s1
InChIKeyGDLGRMKDFCURGM-PIPMEXSNSA-N
XLogP4.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.77
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 68956426) is (3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is C=C(CC)[C@@H]1NC(=O)C[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Br)ccc12.
What is the InChIKey of (3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is GDLGRMKDFCURGM-PIPMEXSNSA-N. The full InChI is InChI=1S/C22H20BrClN2O2/c1-3-12(2)20-22(16-8-7-14(23)10-18(16)25-21(22)28)17(11-19(27)26-20)13-5-4-6-15(24)9-13/h4-10,17,20H,2-3,11H2,1H3,(H,25,28)(H,26,27)/t17-,20+,22-/m1/s1.
What are the key properties of (3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 459.77 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R,6'S)-6-bromo-6'-but-1-en-2-yl-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 68956426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).