ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate

C16H14N2O4 — CID 878842

IUPACethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1[nH]c2ccccc2c1OC(C)=O
InChIInChI=1S/C16H14N2O4/c1-3-21-16(20)11(9-17)8-14-15(22-10(2)19)12-6-4-5-7-13(12)18-14/h4-8,18H,3H2,1-2H3
InChIKeyDNXGLVKVVYSECP-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.56
Rot. Bonds4

About ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate

ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate (PubChem CID 878842) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate
PubChem CID878842
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Nameethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1[nH]c2ccccc2c1OC(C)=O
InChIInChI=1S/C16H14N2O4/c1-3-21-16(20)11(9-17)8-14-15(22-10(2)19)12-6-4-5-7-13(12)18-14/h4-8,18H,3H2,1-2H3
InChIKeyDNXGLVKVVYSECP-UHFFFAOYSA-N
XLogP2.56
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-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 (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate
CID 8812181
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl (E)-2-cyano-3-(1H-indazol-3-ylamino)prop-2-enoate
CID 122360524
ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate
CID 54697350
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate
CID 10587751
ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate
CID 134907300
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate (CID 878842) is ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1[nH]c2ccccc2c1OC(C)=O.
What is the InChIKey of ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate?
The InChIKey is DNXGLVKVVYSECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-3-21-16(20)11(9-17)8-14-15(22-10(2)19)12-6-4-5-7-13(12)18-14/h4-8,18H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate?
ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate has a molecular weight of 298.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 878842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).