methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate

C18H20N2O2 — CID 73230171

IUPACmethyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(CC=C)C(Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C18H20N2O2/c1-4-10-20(11-5-2)17(18(21)22-3)12-14-13-19-16-9-7-6-8-15(14)16/h1,5-9,13,17,19H,2,10-12H2,3H3
InChIKeyPBRFMHIGSFKEEI-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.37
Rot. Bonds7

About methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate (PubChem CID 73230171) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate
PubChem CID73230171
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(CC=C)C(Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C18H20N2O2/c1-4-10-20(11-5-2)17(18(21)22-3)12-14-13-19-16-9-7-6-8-15(14)16/h1,5-9,13,17,19H,2,10-12H2,3H3
InChIKeyPBRFMHIGSFKEEI-UHFFFAOYSA-N
XLogP2.37
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate
CID 102183904
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
[(2R)-3-(1H-indol-3-yl)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium
CID 7006688
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971
methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 169438929

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate (CID 73230171) is methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate is C#CCN(CC=C)C(Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate?
The InChIKey is PBRFMHIGSFKEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-10-20(11-5-2)17(18(21)22-3)12-14-13-19-16-9-7-6-8-15(14)16/h1,5-9,13,17,19H,2,10-12H2,3H3.
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate has a molecular weight of 296.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate is sourced from PubChem (CID 73230171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).