(2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one

C16H23ClN5O+ — CID 168912495

IUPAC(2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@H]1C[C@@]2(C[C@@H](C3CN(C)N[NH2+]3)N1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C16H22ClN5O/c1-9-6-16(7-13(18-9)14-8-22(2)21-20-14)11-5-10(17)3-4-12(11)19-15(16)23/h3-5,9,13-14,18,20-21H,6-8H2,1-2H3,(H,19,23)/p+1/t9-,13-,14?,16-/m0/s1
InChIKeyFJXWKQGQUMBDSR-VTRCNETRSA-O
MW336.85 g/mol
LogP-0.03
Rot. Bonds1

About (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one

(2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168912495) has the molecular formula C16H23ClN5O+ and a molecular weight of 336.85 g/mol. Its IUPAC name is (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name(2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168912495
Molecular FormulaC16H23ClN5O+
Molecular Weight336.85 g/mol
Exact Mass336.16
IUPAC Name(2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@H]1C[C@@]2(C[C@@H](C3CN(C)N[NH2+]3)N1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C16H22ClN5O/c1-9-6-16(7-13(18-9)14-8-22(2)21-20-14)11-5-10(17)3-4-12(11)19-15(16)23/h3-5,9,13-14,18,20-21H,6-8H2,1-2H3,(H,19,23)/p+1/t9-,13-,14?,16-/m0/s1
InChIKeyFJXWKQGQUMBDSR-VTRCNETRSA-O
XLogP-0.03
TPSA73.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2'S,3S)-5-chloro-2'-(1-methylpyrrol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 15956370
5-chlorospiro[1H-indole-3,4'-oxane]-2-one
CID 106701967
tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 164777025
2'-butyl-5-chlorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 90935335
5-chloro-2'-(5-ethylthiophen-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71200848
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
(2'S,3S)-5-chloro-2'-(3-methylthiophen-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 15956368
6-chloro-4-cyclopropyl-3,4-dimethyl-1H-quinazolin-2-one;2H-oxete
CID 67873488
5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996612
5-chloro-2'-naphthalen-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71200943
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
(2'S,3R)-5-chloro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68790188

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 168912495) is (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one is C[C@H]1C[C@@]2(C[C@@H](C3CN(C)N[NH2+]3)N1)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is FJXWKQGQUMBDSR-VTRCNETRSA-O. The full InChI is InChI=1S/C16H22ClN5O/c1-9-6-16(7-13(18-9)14-8-22(2)21-20-14)11-5-10(17)3-4-12(11)19-15(16)23/h3-5,9,13-14,18,20-21H,6-8H2,1-2H3,(H,19,23)/p+1/t9-,13-,14?,16-/m0/s1.
What are the key properties of (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
(2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 336.85 g/mol, XLogP of -0.03, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,6'S)-5-chloro-2'-methyl-6'-(1-methyltriazolidin-3-ium-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168912495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).