(2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one

C17H21N5O — CID 99982325

IUPAC(2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCC2(CC1)CNc1ccccc12)n1cncn1
InChIInChI=1S/C17H21N5O/c1-13(22-12-18-11-20-22)16(23)21-8-6-17(7-9-21)10-19-15-5-3-2-4-14(15)17/h2-5,11-13,19H,6-10H2,1H3/t13-/m0/s1
InChIKeyXVWMOVKCQKFHEM-ZDUSSCGKSA-N
MW311.39 g/mol
LogP1.83
Rot. Bonds2

About (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 99982325) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID99982325
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCC2(CC1)CNc1ccccc12)n1cncn1
InChIInChI=1S/C17H21N5O/c1-13(22-12-18-11-20-22)16(23)21-8-6-17(7-9-21)10-19-15-5-3-2-4-14(15)17/h2-5,11-13,19H,6-10H2,1H3/t13-/m0/s1
InChIKeyXVWMOVKCQKFHEM-ZDUSSCGKSA-N
XLogP1.83
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one (CID 99982325) is (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCC2(CC1)CNc1ccccc12)n1cncn1.
What is the InChIKey of (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XVWMOVKCQKFHEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O/c1-13(22-12-18-11-20-22)16(23)21-8-6-17(7-9-21)10-19-15-5-3-2-4-14(15)17/h2-5,11-13,19H,6-10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 311.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 99982325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).