1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one

C17H27N3O+2 — CID 7330984

IUPAC1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one
SMILESC[C@H]1Cc2ccccc2N1C(=O)CC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H25N3O/c1-14-13-15-5-3-4-6-16(15)20(14)17(21)7-8-19-11-9-18(2)10-12-19/h3-6,14H,7-13H2,1-2H3/p+2/t14-/m0/s1
InChIKeyCVUVTUDKOZFPMB-AWEZNQCLSA-P
MW289.42 g/mol
LogP-1.23
Rot. Bonds3

About 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one (PubChem CID 7330984) has the molecular formula C17H27N3O+2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one
PubChem CID7330984
Molecular FormulaC17H27N3O+2
Molecular Weight289.42 g/mol
Exact Mass289.21
IUPAC Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one
SMILESC[C@H]1Cc2ccccc2N1C(=O)CC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H25N3O/c1-14-13-15-5-3-4-6-16(15)20(14)17(21)7-8-19-11-9-18(2)10-12-19/h3-6,14H,7-13H2,1-2H3/p+2/t14-/m0/s1
InChIKeyCVUVTUDKOZFPMB-AWEZNQCLSA-P
XLogP-1.23
TPSA29.19 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 7330983
3-(cyclopropylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 54924918
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
2-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 17403440
3-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100589425
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109024627
1-(2-methyl-2,3-dihydroindol-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 24790940
N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-N-(2-methylpropyl)acetamide
CID 113116087
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
3-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 64685929

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one (CID 7330984) is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one is C[C@H]1Cc2ccccc2N1C(=O)CC[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one?
The InChIKey is CVUVTUDKOZFPMB-AWEZNQCLSA-P. The full InChI is InChI=1S/C17H25N3O/c1-14-13-15-5-3-4-6-16(15)20(14)17(21)7-8-19-11-9-18(2)10-12-19/h3-6,14H,7-13H2,1-2H3/p+2/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one?
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one has a molecular weight of 289.42 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-1-one is sourced from PubChem (CID 7330984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).