1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one

C18H23N2O3+ — CID 7370847

IUPAC1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one
SMILESCOc1ccc2c(c1)c(C(=O)C[NH+]1CCC(=O)CC1)c(C)n2C
InChIInChI=1S/C18H22N2O3/c1-12-18(17(22)11-20-8-6-13(21)7-9-20)15-10-14(23-3)4-5-16(15)19(12)2/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeyVLZJSUHTRUBZSU-UHFFFAOYSA-O
MW315.39 g/mol
LogP0.93
Rot. Bonds4

About 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one

1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one (PubChem CID 7370847) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one.

Molecular Properties

Compound Name1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one
PubChem CID7370847
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one
SMILESCOc1ccc2c(c1)c(C(=O)C[NH+]1CCC(=O)CC1)c(C)n2C
InChIInChI=1S/C18H22N2O3/c1-12-18(17(22)11-20-8-6-13(21)7-9-20)15-10-14(23-3)4-5-16(15)19(12)2/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeyVLZJSUHTRUBZSU-UHFFFAOYSA-O
XLogP0.93
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone
CID 3429472
3-amino-1-(5-methoxy-1,2-dimethylindol-3-yl)propan-1-one
CID 82118498
[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-dimethylazanium
CID 3714981
2-(cyclopropylamino)-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 96679476
3-methoxy-1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-2-methylpyridin-4-one
CID 91638253
2-[(2R)-2-ethylpiperidin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 916245
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 718268
2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 135476949
2-(5-methoxy-1,2-dimethylindole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 56740207
ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate
CID 6979080
(5R)-2-(5-methoxy-1,2-dimethylindole-3-carbonyl)-9-methyl-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 126446184
ethane;5-methoxy-1,2,3-trimethylindole
CID 143529502

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one?
The IUPAC name of 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one (CID 7370847) is 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one.
What is the SMILES notation for 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one?
The canonical SMILES for 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one is COc1ccc2c(c1)c(C(=O)C[NH+]1CCC(=O)CC1)c(C)n2C.
What is the InChIKey of 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one?
The InChIKey is VLZJSUHTRUBZSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O3/c1-12-18(17(22)11-20-8-6-13(21)7-9-20)15-10-14(23-3)4-5-16(15)19(12)2/h4-5,10H,6-9,11H2,1-3H3/p+1.
What are the key properties of 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one?
1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one has a molecular weight of 315.39 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one is sourced from PubChem (CID 7370847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).