methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate

C17H20N2O4 — CID 13351531

IUPACmethyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)CCCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H20N2O4/c1-19(16(21)10-17(22)23-2)9-5-8-15(20)13-11-18-14-7-4-3-6-12(13)14/h3-4,6-7,11,18H,5,8-10H2,1-2H3
InChIKeyQFWOAKISCIZGPB-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.15
Rot. Bonds7

About methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate

methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate (PubChem CID 13351531) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate
PubChem CID13351531
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)CCCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H20N2O4/c1-19(16(21)10-17(22)23-2)9-5-8-15(20)13-11-18-14-7-4-3-6-12(13)14/h3-4,6-7,11,18H,5,8-10H2,1-2H3
InChIKeyQFWOAKISCIZGPB-UHFFFAOYSA-N
XLogP2.15
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate with MolForge

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Related Compounds

4-(1H-indol-3-yl)-N,N-dimethyl-4-oxobutanamide
CID 4999074
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
3-(diethylamino)-1-(1H-indol-3-yl)propan-1-one
CID 53414703
1-(1H-indol-3-yl)-2-[2-methoxyethyl(methyl)amino]ethanone
CID 61036275
methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
6-(2-ethylanilino)-1-(1H-indol-3-yl)hexan-1-one
CID 174474581
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 5-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 23336475
6-(2-ethylanilino)-1-(1H-indol-3-yl)hexan-1-one;hydrochloride
CID 174474580

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate (CID 13351531) is methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate is COC(=O)CC(=O)N(C)CCCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate?
The InChIKey is QFWOAKISCIZGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-19(16(21)10-17(22)23-2)9-5-8-15(20)13-11-18-14-7-4-3-6-12(13)14/h3-4,6-7,11,18H,5,8-10H2,1-2H3.
What are the key properties of methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate?
methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate has a molecular weight of 316.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate is sourced from PubChem (CID 13351531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).