2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate

C20H23N3O2S — CID 87097174

IUPAC2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate
SMILESCN(C)CCOC(=O)c1c2ccc(C(=S)N(C)C)cc2n2ccccc12
InChIInChI=1S/C20H23N3O2S/c1-21(2)11-12-25-20(24)18-15-9-8-14(19(26)22(3)4)13-17(15)23-10-6-5-7-16(18)23/h5-10,13H,11-12H2,1-4H3
InChIKeyUUABJZVIDXHOFO-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.05
Rot. Bonds5

About 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate

2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 87097174) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate
PubChem CID87097174
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate
SMILESCN(C)CCOC(=O)c1c2ccc(C(=S)N(C)C)cc2n2ccccc12
InChIInChI=1S/C20H23N3O2S/c1-21(2)11-12-25-20(24)18-15-9-8-14(19(26)22(3)4)13-17(15)23-10-6-5-7-16(18)23/h5-10,13H,11-12H2,1-4H3
InChIKeyUUABJZVIDXHOFO-UHFFFAOYSA-N
XLogP3.05
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)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-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate (CID 87097174) is 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate is CN(C)CCOC(=O)c1c2ccc(C(=S)N(C)C)cc2n2ccccc12.
What is the InChIKey of 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is UUABJZVIDXHOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-21(2)11-12-25-20(24)18-15-9-8-14(19(26)22(3)4)13-17(15)23-10-6-5-7-16(18)23/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate?
2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 87097174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).