2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate

C19H16N2O4 — CID 66665871

IUPAC2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESC=CC(O)COC(=O)c1c2ccc(OCC#N)cc2n2ccccc12
InChIInChI=1S/C19H16N2O4/c1-2-13(22)12-25-19(23)18-15-7-6-14(24-10-8-20)11-17(15)21-9-4-3-5-16(18)21/h2-7,9,11,13,22H,1,10,12H2
InChIKeyGXQWZMOWHPQVIB-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.70
Rot. Bonds6

About 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate

2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 66665871) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Name2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID66665871
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESC=CC(O)COC(=O)c1c2ccc(OCC#N)cc2n2ccccc12
InChIInChI=1S/C19H16N2O4/c1-2-13(22)12-25-19(23)18-15-7-6-14(24-10-8-20)11-17(15)21-9-4-3-5-16(18)21/h2-7,9,11,13,22H,1,10,12H2
InChIKeyGXQWZMOWHPQVIB-UHFFFAOYSA-N
XLogP2.70
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-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 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (CID 66665871) is 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is C=CC(O)COC(=O)c1c2ccc(OCC#N)cc2n2ccccc12.
What is the InChIKey of 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is GXQWZMOWHPQVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-13(22)12-25-19(23)18-15-7-6-14(24-10-8-20)11-17(15)21-9-4-3-5-16(18)21/h2-7,9,11,13,22H,1,10,12H2.
What are the key properties of 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66665871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).