methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate

C14H12N2O2 — CID 71403646

IUPACmethyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc2[nH]cc(CC#N)c12
InChIInChI=1S/C14H12N2O2/c1-18-13(17)6-5-10-3-2-4-12-14(10)11(7-8-15)9-16-12/h2-6,9,16H,7H2,1H3
InChIKeyFTPSXVJHTBEAQA-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.42
Rot. Bonds3

About methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate

methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate (PubChem CID 71403646) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate
PubChem CID71403646
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Namemethyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc2[nH]cc(CC#N)c12
InChIInChI=1S/C14H12N2O2/c1-18-13(17)6-5-10-3-2-4-12-14(10)11(7-8-15)9-16-12/h2-6,9,16H,7H2,1H3
InChIKeyFTPSXVJHTBEAQA-UHFFFAOYSA-N
XLogP2.42
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate 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 (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate
CID 44627936
2-(4-propan-2-yloxy-1H-indol-3-yl)acetonitrile
CID 115563251
methyl (E)-3-(8-methylnaphthalen-1-yl)prop-2-enoate
CID 145265923
methyl (E)-3-(9H-carbazol-1-yl)prop-2-enoate
CID 162411869
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
CID 123310892
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
CID 125476757
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479163
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate (CID 71403646) is methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate is COC(=O)C=Cc1cccc2[nH]cc(CC#N)c12.
What is the InChIKey of methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate?
The InChIKey is FTPSXVJHTBEAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-18-13(17)6-5-10-3-2-4-12-14(10)11(7-8-15)9-16-12/h2-6,9,16H,7H2,1H3.
What are the key properties of methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate?
methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate has a molecular weight of 240.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate is sourced from PubChem (CID 71403646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).