1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone

C16H21N2O+ — CID 7358174

IUPAC1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone
SMILESC[C@H]1CCC[NH+](CC(=O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C16H20N2O/c1-12-5-4-8-18(10-12)11-16(19)14-9-17-15-7-3-2-6-13(14)15/h2-3,6-7,9,12,17H,4-5,8,10-11H2,1H3/p+1/t12-/m0/s1
InChIKeyXQJWQRIAJQOCBB-LBPRGKRZSA-O
MW257.36 g/mol
LogP1.67
Rot. Bonds3

About 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone

1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone (PubChem CID 7358174) has the molecular formula C16H21N2O+ and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone
PubChem CID7358174
Molecular FormulaC16H21N2O+
Molecular Weight257.36 g/mol
Exact Mass257.16
IUPAC Name1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone
SMILESC[C@H]1CCC[NH+](CC(=O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C16H20N2O/c1-12-5-4-8-18(10-12)11-16(19)14-9-17-15-7-3-2-6-13(14)15/h2-3,6-7,9,12,17H,4-5,8,10-11H2,1H3/p+1/t12-/m0/s1
InChIKeyXQJWQRIAJQOCBB-LBPRGKRZSA-O
XLogP1.67
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 7358173
1-(6-methoxy-1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 7561918
1-(1H-indol-3-yl)-2-piperidin-1-ium-1-ylethanone
CID 6938363
1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 6953992
2-[cyclobutyl(methyl)amino]-1-(1H-indol-3-yl)ethanone
CID 113246464
N-(2-cyclopentylethyl)-1H-indole-3-carboxamide
CID 47267271
1-(1H-indol-3-yl)-2-(2-methylpiperidin-1-yl)ethanone
CID 3733485
N-(2-methylnaphthalen-1-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7409695
3-cyclohexyl-1-(1H-indol-3-yl)propan-1-one
CID 43339260
N-[(4-methylcyclohexyl)methyl]-1H-indole-3-carboxamide
CID 61381158
5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 55156722
1-(1H-indol-3-yl)-2-pyrrolidin-2-ylethanone
CID 116916989

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone (CID 7358174) is 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone is C[C@H]1CCC[NH+](CC(=O)c2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone?
The InChIKey is XQJWQRIAJQOCBB-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H20N2O/c1-12-5-4-8-18(10-12)11-16(19)14-9-17-15-7-3-2-6-13(14)15/h2-3,6-7,9,12,17H,4-5,8,10-11H2,1H3/p+1/t12-/m0/s1.
What are the key properties of 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone?
1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone has a molecular weight of 257.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 7358174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).