benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate

C22H17NO2S — CID 11710205

IUPACbenzyl 3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C22H17NO2S/c24-22(25-15-16-9-3-1-4-10-16)20-21(26-17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-20/h1-14,23H,15H2
InChIKeyMLSSAEMBGUJSDQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.68
Rot. Bonds5

About benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate

benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate (PubChem CID 11710205) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-phenylsulfanyl-1H-indole-2-carboxylate
PubChem CID11710205
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Namebenzyl 3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C22H17NO2S/c24-22(25-15-16-9-3-1-4-10-16)20-21(26-17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-20/h1-14,23H,15H2
InChIKeyMLSSAEMBGUJSDQ-UHFFFAOYSA-N
XLogP5.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate?
The IUPAC name of benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate (CID 11710205) is benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate is O=C(OCc1ccccc1)c1[nH]c2ccccc2c1Sc1ccccc1.
What is the InChIKey of benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate?
The InChIKey is MLSSAEMBGUJSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c24-22(25-15-16-9-3-1-4-10-16)20-21(26-17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-20/h1-14,23H,15H2.
What are the key properties of benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate?
benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 11710205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).