(2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one

C17H21N5O — CID 168912651

IUPAC(2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCc1ccc2c(c1)NC(=O)[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C17H21N5O/c1-10-4-5-12-13(6-10)19-16(23)17(12)7-11(2)18-14(8-17)15-9-22(3)21-20-15/h4-6,9,11,14,18H,7-8H2,1-3H3,(H,19,23)/t11-,14-,17-/m0/s1
InChIKeyDOHXFDNLTAIYQB-YLVFBTJISA-N
MW311.39 g/mol
LogP1.83
Rot. Bonds1

About (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one

(2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168912651) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name(2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168912651
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCc1ccc2c(c1)NC(=O)[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C17H21N5O/c1-10-4-5-12-13(6-10)19-16(23)17(12)7-11(2)18-14(8-17)15-9-22(3)21-20-15/h4-6,9,11,14,18H,7-8H2,1-3H3,(H,19,23)/t11-,14-,17-/m0/s1
InChIKeyDOHXFDNLTAIYQB-YLVFBTJISA-N
XLogP1.83
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 168912651) is (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one is Cc1ccc2c(c1)NC(=O)[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1.
What is the InChIKey of (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is DOHXFDNLTAIYQB-YLVFBTJISA-N. The full InChI is InChI=1S/C17H21N5O/c1-10-4-5-12-13(6-10)19-16(23)17(12)7-11(2)18-14(8-17)15-9-22(3)21-20-15/h4-6,9,11,14,18H,7-8H2,1-3H3,(H,19,23)/t11-,14-,17-/m0/s1.
What are the key properties of (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
(2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 311.39 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168912651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).