ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate

C17H22N2O3 — CID 3238354

IUPACethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIInChI=1S/C17H22N2O3/c1-4-22-17(21)8-7-16(20)18-11-13-5-6-15-14(10-13)9-12(2)19(15)3/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,18,20)
InChIKeyFJCFORPMDZJQJY-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.45
Rot. Bonds6

About ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate

ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate (PubChem CID 3238354) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate
PubChem CID3238354
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIInChI=1S/C17H22N2O3/c1-4-22-17(21)8-7-16(20)18-11-13-5-6-15-14(10-13)9-12(2)19(15)3/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,18,20)
InChIKeyFJCFORPMDZJQJY-UHFFFAOYSA-N
XLogP2.45
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 2937007
N-[(2-methyl-5-indolyl)methyl]propionamide
CID 4152252
4-[(1,2-Dimethyl-5-indolyl)methylamino]-4-oxobutanoic acid
CID 4419780
N-[2-(2-phenylindol-1-yl)ethyl]propanamide
CID 10493872
(R)-2-((S)-4-(2-(1,2-dimethyl-1H-indol-3-yl)ethylamino)-2-isopropyl-4-oxobutanamido)-3-oxopropanoic acid
CID 49864384
methyl 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1491428
Cyclohexanecarboxylic acid (1-ethyl-5-methyl-1H-indol-2-ylmethyl)-amide
CID 6498753
2,2,2-trifluoroethyl 2-({[2-(2,7-dimethyl-1H-indol-3-yl)ethyl]amino}carbonyl)cyclohexanecarboxylate
CID 3525483
2,2,2-trifluoroethyl 2-{[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]carbamoyl}cyclohexanecarboxylate
CID 4001842
N-[(9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]butanamide
CID 10565013
N-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]acetamide
CID 10825929
methyl 1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 3393239

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate (CID 3238354) is ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1ccc2c(c1)cc(C)n2C.
What is the InChIKey of ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate?
The InChIKey is FJCFORPMDZJQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-22-17(21)8-7-16(20)18-11-13-5-6-15-14(10-13)9-12(2)19(15)3/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,18,20).
What are the key properties of ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate?
ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate has a molecular weight of 302.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,2-dimethylindol-5-yl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 3238354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).