methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate

C22H15NO2S — CID 25022416

IUPACmethyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C22H15NO2S/c1-25-22(24)20-19(15-8-2-4-11-17(15)23-20)16-10-6-9-14-13-7-3-5-12-18(13)26-21(14)16/h2-12,23H,1H3
InChIKeyHVXMQNFWGLOAAN-UHFFFAOYSA-N
MW357.43 g/mol
LogP5.99
Rot. Bonds2

About methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate

methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate (PubChem CID 25022416) has the molecular formula C22H15NO2S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate
PubChem CID25022416
Molecular FormulaC22H15NO2S
Molecular Weight357.43 g/mol
Exact Mass357.08
IUPAC Namemethyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C22H15NO2S/c1-25-22(24)20-19(15-8-2-4-11-17(15)23-20)16-10-6-9-14-13-7-3-5-12-18(13)26-21(14)16/h2-12,23H,1H3
InChIKeyHVXMQNFWGLOAAN-UHFFFAOYSA-N
XLogP5.99
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-dibenzothiophen-4-yl-1H-indole-2-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 methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate (CID 25022416) is methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1-c1cccc2c1sc1ccccc12.
What is the InChIKey of methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate?
The InChIKey is HVXMQNFWGLOAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2S/c1-25-22(24)20-19(15-8-2-4-11-17(15)23-20)16-10-6-9-14-13-7-3-5-12-18(13)26-21(14)16/h2-12,23H,1H3.
What are the key properties of methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate?
methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate is sourced from PubChem (CID 25022416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).