1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride

C17H23ClN2O — CID 159675036

IUPAC1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride
SMILESCc1ccc2[nH]cc(C(=O)CCC3CC[NH2+]CC3)c2c1.[Cl-]
InChIInChI=1S/C17H22N2O.ClH/c1-12-2-4-16-14(10-12)15(11-19-16)17(20)5-3-13-6-8-18-9-7-13;/h2,4,10-11,13,18-19H,3,5-9H2,1H3;1H
InChIKeyXIQABANASZDUEG-UHFFFAOYSA-N
MW306.84 g/mol
LogP-0.58
Rot. Bonds4

About 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride

1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride (PubChem CID 159675036) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride.

Molecular Properties

Compound Name1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride
PubChem CID159675036
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride
SMILESCc1ccc2[nH]cc(C(=O)CCC3CC[NH2+]CC3)c2c1.[Cl-]
InChIInChI=1S/C17H22N2O.ClH/c1-12-2-4-16-14(10-12)15(11-19-16)17(20)5-3-13-6-8-18-9-7-13;/h2,4,10-11,13,18-19H,3,5-9H2,1H3;1H
InChIKeyXIQABANASZDUEG-UHFFFAOYSA-N
XLogP-0.58
TPSA49.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclopropyl-1-(5-methyl-1H-indol-3-yl)ethanone
CID 63553709
4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 63554781
2-[cyclohexyl(methyl)amino]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 2013269
3-cyclohexyl-1-(1H-indol-3-yl)propan-1-one
CID 43339260
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 7735516
2-(4-chlorophenyl)-1-(5-methyl-1H-indol-3-yl)ethanone
CID 63555315
2,2-dimethyl-1-(5-methyl-1H-indol-3-yl)butan-1-one
CID 55220154
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)propan-1-one
CID 114978262
1-(2-chloro-4-methylphenyl)-3-cyclopropylpropan-1-one
CID 106865007
2-cycloheptyl-1-(6-methyl-1H-indol-3-yl)ethanone
CID 114457331
1-(5-bromo-1H-indol-3-yl)-3-(oxolan-2-yl)propan-1-one
CID 65154973
3-cyclohexyl-1-(2-fluoro-5-methylphenyl)propan-1-one
CID 114970802

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride?
The IUPAC name of 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride (CID 159675036) is 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride.
What is the SMILES notation for 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride?
The canonical SMILES for 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride is Cc1ccc2[nH]cc(C(=O)CCC3CC[NH2+]CC3)c2c1.[Cl-].
What is the InChIKey of 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride?
The InChIKey is XIQABANASZDUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O.ClH/c1-12-2-4-16-14(10-12)15(11-19-16)17(20)5-3-13-6-8-18-9-7-13;/h2,4,10-11,13,18-19H,3,5-9H2,1H3;1H.
What are the key properties of 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride?
1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride has a molecular weight of 306.84 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride is sourced from PubChem (CID 159675036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).