ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate

C20H22N2O2 — CID 134906934

IUPACethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H22N2O2/c1-2-24-20(23)17(21)13-16-15-10-6-7-11-18(15)22-19(16)12-14-8-4-3-5-9-14/h3-11,17,22H,2,12-13,21H2,1H3
InChIKeyLMAKXBVQNGIWFC-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate

ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate (PubChem CID 134906934) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
PubChem CID134906934
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nameethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H22N2O2/c1-2-24-20(23)17(21)13-16-15-10-6-7-11-18(15)22-19(16)12-14-8-4-3-5-9-14/h3-11,17,22H,2,12-13,21H2,1H3
InChIKeyLMAKXBVQNGIWFC-UHFFFAOYSA-N
XLogP3.19
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
CID 15343755
2-benzyl-3-ethyl-1H-indole
CID 13115106
ethyl 2-amino-3-(2-cyclohexyl-1H-indol-3-yl)propanoate
CID 44719141
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate
CID 170885097
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
(2-benzyl-1H-indol-3-yl)methanol
CID 129187349
2-benzyl-3-butyl-1H-quinolin-4-one
CID 131850780
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626
ethyl 2-amino-3-(10-chloroanthracen-9-yl)propanoate
CID 170885096
2-benzyl-3-ethyl-1H-quinolin-4-one
CID 131850781

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate (CID 134906934) is ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate is CCOC(=O)C(N)Cc1c(Cc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate?
The InChIKey is LMAKXBVQNGIWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-24-20(23)17(21)13-16-15-10-6-7-11-18(15)22-19(16)12-14-8-4-3-5-9-14/h3-11,17,22H,2,12-13,21H2,1H3.
What are the key properties of ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate?
ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate has a molecular weight of 322.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 134906934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).