methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate

C21H22N2O3 — CID 3254635

IUPACmethyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-26-21(25)19(13-15-7-3-2-4-8-15)23-20(24)12-11-16-14-22-18-10-6-5-9-17(16)18/h2-10,14,19,22H,11-13H2,1H3,(H,23,24)
InChIKeyAUARJYQOAFEPOU-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.00
Rot. Bonds7

About methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate

methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 3254635) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate
PubChem CID3254635
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-26-21(25)19(13-15-7-3-2-4-8-15)23-20(24)12-11-16-14-22-18-10-6-5-9-17(16)18/h2-10,14,19,22H,11-13H2,1H3,(H,23,24)
InChIKeyAUARJYQOAFEPOU-UHFFFAOYSA-N
XLogP3.00
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Indole-3-Butyric Acid
CID 8617
L-Tryptophan
CID 6305
1H-Indole-3-propanoic acid
CID 3744
Zolmitriptan
CID 60857
Dl-Tryptophan
CID 1148
D-Tryptophan
CID 9060
N-Acetyl-L-tryptophan
CID 700653
Ilomastat
CID 132519
N-Acetyltryptophan
CID 2002
Valyltryptophan
CID 168182
Bq 788
CID 16759603
Macimorelin
CID 9804938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate (CID 3254635) is methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is AUARJYQOAFEPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-21(25)19(13-15-7-3-2-4-8-15)23-20(24)12-11-16-14-22-18-10-6-5-9-17(16)18/h2-10,14,19,22H,11-13H2,1H3,(H,23,24).
What are the key properties of methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate?
methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 350.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 3254635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).