ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate

C26H23N3O2 — CID 139221390

IUPACethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1c2ccccc2-c2ccccc2C1n1c(C)nc2ccccc21
InChIInChI=1S/C26H23N3O2/c1-3-31-25(30)16-17-28-23-14-8-6-11-20(23)19-10-4-5-12-21(19)26(28)29-18(2)27-22-13-7-9-15-24(22)29/h4-17,26H,3H2,1-2H3/b17-16+
InChIKeyMAIXMKROQDINBS-WUKNDPDISA-N
MW409.49 g/mol
LogP5.46
Rot. Bonds4

About ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate

ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate (PubChem CID 139221390) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate
PubChem CID139221390
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Nameethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1c2ccccc2-c2ccccc2C1n1c(C)nc2ccccc21
InChIInChI=1S/C26H23N3O2/c1-3-31-25(30)16-17-28-23-14-8-6-11-20(23)19-10-4-5-12-21(19)26(28)29-18(2)27-22-13-7-9-15-24(22)29/h4-17,26H,3H2,1-2H3/b17-16+
InChIKeyMAIXMKROQDINBS-WUKNDPDISA-N
XLogP5.46
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate (CID 139221390) is ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate is CCOC(=O)/C=C/N1c2ccccc2-c2ccccc2C1n1c(C)nc2ccccc21.
What is the InChIKey of ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate?
The InChIKey is MAIXMKROQDINBS-WUKNDPDISA-N. The full InChI is InChI=1S/C26H23N3O2/c1-3-31-25(30)16-17-28-23-14-8-6-11-20(23)19-10-4-5-12-21(19)26(28)29-18(2)27-22-13-7-9-15-24(22)29/h4-17,26H,3H2,1-2H3/b17-16+.
What are the key properties of ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate?
ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate has a molecular weight of 409.49 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-(2-methylbenzimidazol-1-yl)-6H-phenanthridin-5-yl]prop-2-enoate is sourced from PubChem (CID 139221390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).