methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate

C22H15NO2S — CID 44576836

IUPACmethyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc3c4ccccc4sc3c2c1-c1ccccc1
InChIInChI=1S/C22H15NO2S/c1-25-22(24)20-18(13-7-3-2-4-8-13)19-16(23-20)12-11-15-14-9-5-6-10-17(14)26-21(15)19/h2-12,23H,1H3
InChIKeyVADNDPHLWBDBSB-UHFFFAOYSA-N
MW357.43 g/mol
LogP5.99
Rot. Bonds2

About methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate

methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate (PubChem CID 44576836) has the molecular formula C22H15NO2S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate
PubChem CID44576836
Molecular FormulaC22H15NO2S
Molecular Weight357.43 g/mol
Exact Mass357.08
IUPAC Namemethyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc3c4ccccc4sc3c2c1-c1ccccc1
InChIInChI=1S/C22H15NO2S/c1-25-22(24)20-18(13-7-3-2-4-8-13)19-16(23-20)12-11-15-14-9-5-6-10-17(14)26-21(15)19/h2-12,23H,1H3
InChIKeyVADNDPHLWBDBSB-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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate?
The IUPAC name of methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate (CID 44576836) is methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate.
What is the SMILES notation for methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate?
The canonical SMILES for methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate is COC(=O)c1[nH]c2ccc3c4ccccc4sc3c2c1-c1ccccc1.
What is the InChIKey of methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate?
The InChIKey is VADNDPHLWBDBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2S/c1-25-22(24)20-18(13-7-3-2-4-8-13)19-16(23-20)12-11-15-14-9-5-6-10-17(14)26-21(15)19/h2-12,23H,1H3.
What are the key properties of methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate?
methyl 1-phenyl-3H-[1]benzothiolo[2,3-e]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 1-phenyl-3H-[1]benzothiolo[2,3-e]indole-2-carboxylate is sourced from PubChem (CID 44576836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).