ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate

C16H22N2O2 — CID 54186822

IUPACethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1ccc2[nH]cc(CCN)c2c1
InChIInChI=1S/C16H22N2O2/c1-3-13(16(19)20-4-2)11-5-6-15-14(9-11)12(7-8-17)10-18-15/h5-6,9-10,13,18H,3-4,7-8,17H2,1-2H3
InChIKeyPFQVURAHUQIEKH-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.73
Rot. Bonds6

About ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate

ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate (PubChem CID 54186822) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
PubChem CID54186822
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1ccc2[nH]cc(CCN)c2c1
InChIInChI=1S/C16H22N2O2/c1-3-13(16(19)20-4-2)11-5-6-15-14(9-11)12(7-8-17)10-18-15/h5-6,9-10,13,18H,3-4,7-8,17H2,1-2H3
InChIKeyPFQVURAHUQIEKH-UHFFFAOYSA-N
XLogP2.73
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 10890233
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine
CID 175464144
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate
CID 117387028
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
2-[5-(4-ethoxyphenyl)-1H-indol-3-yl]ethanamine
CID 75465017
ethyl 4-(5-chloro-1H-indol-3-yl)butanoate
CID 18175108
ethyl 4-amino-2-(5-fluoro-1H-indol-3-yl)butanoate
CID 57300309
ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate
CID 102584292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate (CID 54186822) is ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate is CCOC(=O)C(CC)c1ccc2[nH]cc(CCN)c2c1.
What is the InChIKey of ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate?
The InChIKey is PFQVURAHUQIEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-13(16(19)20-4-2)11-5-6-15-14(9-11)12(7-8-17)10-18-15/h5-6,9-10,13,18H,3-4,7-8,17H2,1-2H3.
What are the key properties of ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate?
ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate has a molecular weight of 274.36 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate is sourced from PubChem (CID 54186822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).