methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate

C17H22N2O3 — CID 166467362

IUPACmethyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C17H22N2O3/c1-18(2)11-10-13-12-19(15-7-5-4-6-14(13)15)16(20)8-9-17(21)22-3/h4-7,12H,8-11H2,1-3H3
InChIKeyAGYHIISSZCOKDZ-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate

methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate (PubChem CID 166467362) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate
PubChem CID166467362
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C17H22N2O3/c1-18(2)11-10-13-12-19(15-7-5-4-6-14(13)15)16(20)8-9-17(21)22-3/h4-7,12H,8-11H2,1-3H3
InChIKeyAGYHIISSZCOKDZ-UHFFFAOYSA-N
XLogP2.34
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-1-[3-[2-(dimethylamino)ethyl]indol-1-yl]ethanone;hydrochloride
CID 166467543
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one
CID 166138506
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]octadecan-1-one
CID 166138351
6-[[3-[2-(dimethylamino)ethyl]indole-1-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 166467624
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467171
[1-[3-[2-(dimethylamino)ethyl]indol-1-yl]-1-oxopropan-2-yl] carbamate
CID 175590036
propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate
CID 166467483
3-[2-(dimethylamino)ethyl]-N-[4-(methylamino)cyclohexyl]indole-1-carboxamide
CID 166467769
methyl 4-(1-hydroxyindol-3-yl)butanoate
CID 10900530
[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate
CID 168852033
3-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]indole-1-carboxamide
CID 166467227
(1-methylazetidine-3-carbonyl)oxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate (CID 166467362) is methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)n1cc(CCN(C)C)c2ccccc21.
What is the InChIKey of methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate?
The InChIKey is AGYHIISSZCOKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-18(2)11-10-13-12-19(15-7-5-4-6-14(13)15)16(20)8-9-17(21)22-3/h4-7,12H,8-11H2,1-3H3.
What are the key properties of methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate?
methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate has a molecular weight of 302.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 166467362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).