ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate

C16H22N2O2 — CID 65072383

IUPACethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cn(C)c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-3-20-16(19)9-6-10-17-11-13-12-18(2)15-8-5-4-7-14(13)15/h4-5,7-8,12,17H,3,6,9-11H2,1-2H3
InChIKeyZZAROUQJEUSVBU-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.61
Rot. Bonds7

About ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate

ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate (PubChem CID 65072383) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
PubChem CID65072383
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cn(C)c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-3-20-16(19)9-6-10-17-11-13-12-18(2)15-8-5-4-7-14(13)15/h4-5,7-8,12,17H,3,6,9-11H2,1-2H3
InChIKeyZZAROUQJEUSVBU-UHFFFAOYSA-N
XLogP2.61
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(1-ethylindol-3-yl)methylamino]butanoate
CID 65072333
5-[(1-methylindol-3-yl)methylamino]pentanamide
CID 106233935
ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
CID 65067184
3-[(1-methylindol-3-yl)methylamino]propane-1-sulfonamide
CID 107235566
6-[(1-methylindol-3-yl)methylamino]hexan-1-ol
CID 107849119
3-[(1-methylindol-3-yl)methylamino]-N-propylpropanamide
CID 107235569
ethyl 4-(1-benzofuran-3-ylmethylamino)butanoate
CID 80702154
ethyl 4-(1-benzothiophen-3-ylmethylamino)butanoate
CID 64578346
ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate
CID 64580122
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
N-[(1-methylindol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 107236224
N'-methyl-N-[(1-methylindol-3-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 106040437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate (CID 65072383) is ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cn(C)c2ccccc12.
What is the InChIKey of ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate?
The InChIKey is ZZAROUQJEUSVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-20-16(19)9-6-10-17-11-13-12-18(2)15-8-5-4-7-14(13)15/h4-5,7-8,12,17H,3,6,9-11H2,1-2H3.
What are the key properties of ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate?
ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate has a molecular weight of 274.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate is sourced from PubChem (CID 65072383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).