(5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate

C17H13ClN2O2 — CID 156907341

IUPAC(5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate
SMILESC=CCn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21
InChIInChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2
InChIKeyXBVPAGLILYEOGS-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.09
Rot. Bonds4

About (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate

(5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate (PubChem CID 156907341) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate
PubChem CID156907341
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name(5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate
SMILESC=CCn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21
InChIInChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2
InChIKeyXBVPAGLILYEOGS-UHFFFAOYSA-N
XLogP4.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate 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 (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate?
The IUPAC name of (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate (CID 156907341) is (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate?
The canonical SMILES for (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate is C=CCn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21.
What is the InChIKey of (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate?
The InChIKey is XBVPAGLILYEOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2.
What are the key properties of (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate?
(5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate has a molecular weight of 312.76 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate is sourced from PubChem (CID 156907341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).