ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate

C20H16N2O2 — CID 72573238

IUPACethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate
SMILES[C-]#[N+]c1c[nH]c2cc(C(=CC(=O)OCC)c3ccccc3)ccc12
InChIInChI=1S/C20H16N2O2/c1-3-24-20(23)12-17(14-7-5-4-6-8-14)15-9-10-16-18(11-15)22-13-19(16)21-2/h4-13,22H,3H2,1H3
InChIKeyABLQBEOLXBRPQV-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.71
Rot. Bonds4

About ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate

ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate (PubChem CID 72573238) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate
PubChem CID72573238
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Nameethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate
SMILES[C-]#[N+]c1c[nH]c2cc(C(=CC(=O)OCC)c3ccccc3)ccc12
InChIInChI=1S/C20H16N2O2/c1-3-24-20(23)12-17(14-7-5-4-6-8-14)15-9-10-16-18(11-15)22-13-19(16)21-2/h4-13,22H,3H2,1H3
InChIKeyABLQBEOLXBRPQV-UHFFFAOYSA-N
XLogP4.71
TPSA46.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-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

ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
ethyl 3-(3-chloro-2H-indazol-5-yl)-3-phenylprop-2-enoate
CID 67356432
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate
CID 67355319
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
ethyl (Z)-3-(2,5-dimethylfuran-3-yl)-3-phenylprop-2-enoate
CID 102479878
ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate
CID 67355654
ethyl (Z)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate
CID 59831746

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate (CID 72573238) is ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate is [C-]#[N+]c1c[nH]c2cc(C(=CC(=O)OCC)c3ccccc3)ccc12.
What is the InChIKey of ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate?
The InChIKey is ABLQBEOLXBRPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-3-24-20(23)12-17(14-7-5-4-6-8-14)15-9-10-16-18(11-15)22-13-19(16)21-2/h4-13,22H,3H2,1H3.
What are the key properties of ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate?
ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate has a molecular weight of 316.36 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 72573238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).