methyl 2-(1H-indol-3-yl)prop-2-enoate

C12H11NO2 — CID 116843224

IUPACmethyl 2-(1H-indol-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO2/c1-8(12(14)15-2)10-7-13-11-6-4-3-5-9(10)11/h3-7,13H,1H2,2H3
InChIKeyXFRHUGRPAPWSGJ-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.35
Rot. Bonds2

About methyl 2-(1H-indol-3-yl)prop-2-enoate

methyl 2-(1H-indol-3-yl)prop-2-enoate (PubChem CID 116843224) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 2-(1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(1H-indol-3-yl)prop-2-enoate
PubChem CID116843224
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl 2-(1H-indol-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO2/c1-8(12(14)15-2)10-7-13-11-6-4-3-5-9(10)11/h3-7,13H,1H2,2H3
InChIKeyXFRHUGRPAPWSGJ-UHFFFAOYSA-N
XLogP2.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
CID 11977126
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
methyl 2-[2-(1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10492618
methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
CID 5377003
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
N-methoxy-N-methyl-1H-indole-3-carboxamide
CID 23299589
methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
prop-2-enyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 15093890
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl 2-(1H-indol-3-yl)prop-2-enoate (CID 116843224) is methyl 2-(1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(1H-indol-3-yl)prop-2-enoate is C=C(C(=O)OC)c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-(1H-indol-3-yl)prop-2-enoate?
The InChIKey is XFRHUGRPAPWSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8(12(14)15-2)10-7-13-11-6-4-3-5-9(10)11/h3-7,13H,1H2,2H3.
What are the key properties of methyl 2-(1H-indol-3-yl)prop-2-enoate?
methyl 2-(1H-indol-3-yl)prop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 116843224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).