methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate

C17H15NO3S — CID 11702383

IUPACmethyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1Sc1ccccc1
InChIInChI=1S/C17H15NO3S/c1-20-13-10-6-9-12-14(13)16(15(18-12)17(19)21-2)22-11-7-4-3-5-8-11/h3-10,18H,1-2H3
InChIKeyIHSOSUKWKRBPAM-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.11
Rot. Bonds4

About methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate

methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate (PubChem CID 11702383) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate
PubChem CID11702383
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Namemethyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1Sc1ccccc1
InChIInChI=1S/C17H15NO3S/c1-20-13-10-6-9-12-14(13)16(15(18-12)17(19)21-2)22-11-7-4-3-5-8-11/h3-10,18H,1-2H3
InChIKeyIHSOSUKWKRBPAM-UHFFFAOYSA-N
XLogP4.11
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate (CID 11702383) is methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(OC)c2c1Sc1ccccc1.
What is the InChIKey of methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate?
The InChIKey is IHSOSUKWKRBPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-20-13-10-6-9-12-14(13)16(15(18-12)17(19)21-2)22-11-7-4-3-5-8-11/h3-10,18H,1-2H3.
What are the key properties of methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate?
methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-phenylsulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 11702383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).