(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one

C21H28N4O+2 — CID 2449157

IUPAC(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1c2ccccc2C[C@@H]1C)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C21H26N4O/c1-16-15-18-7-3-4-8-19(18)25(16)21(26)17(2)23-11-13-24(14-12-23)20-9-5-6-10-22-20/h3-10,16-17H,11-15H2,1-2H3/p+2/t16-,17+/m0/s1
InChIKeyLXAADCJPNACTIW-DLBZAZTESA-P
MW352.48 g/mol
LogP0.57
Rot. Bonds3

About (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one

(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one (PubChem CID 2449157) has the molecular formula C21H28N4O+2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
PubChem CID2449157
Molecular FormulaC21H28N4O+2
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1c2ccccc2C[C@@H]1C)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C21H26N4O/c1-16-15-18-7-3-4-8-19(18)25(16)21(26)17(2)23-11-13-24(14-12-23)20-9-5-6-10-22-20/h3-10,16-17H,11-15H2,1-2H3/p+2/t16-,17+/m0/s1
InChIKeyLXAADCJPNACTIW-DLBZAZTESA-P
XLogP0.57
TPSA42.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-chloro-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2432568
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
(2R)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539867
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
(2R)-2-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 79011425
(2R)-2-amino-1-(2-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one
CID 104906801
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2575256
2,3-dihydroindol-1-yl-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 108991218
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528578
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-(4-propan-2-ylphenyl)methanone
CID 26910929

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one (CID 2449157) is (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one is C[C@H](C(=O)N1c2ccccc2C[C@@H]1C)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one?
The InChIKey is LXAADCJPNACTIW-DLBZAZTESA-P. The full InChI is InChI=1S/C21H26N4O/c1-16-15-18-7-3-4-8-19(18)25(16)21(26)17(2)23-11-13-24(14-12-23)20-9-5-6-10-22-20/h3-10,16-17H,11-15H2,1-2H3/p+2/t16-,17+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one?
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one has a molecular weight of 352.48 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 2449157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).