methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate

C16H15NO3S — CID 7100459

IUPACmethyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2c(C)[nH]c3ccccc23)o1
InChIInChI=1S/C16H15NO3S/c1-10-15(12-5-3-4-6-13(12)17-10)21-9-11-7-8-14(20-11)16(18)19-2/h3-8,17H,9H2,1-2H3
InChIKeyMQGITWYFHRPLDK-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.15
Rot. Bonds4

About methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 7100459) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID7100459
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2c(C)[nH]c3ccccc23)o1
InChIInChI=1S/C16H15NO3S/c1-10-15(12-5-3-4-6-13(12)17-10)21-9-11-7-8-14(20-11)16(18)19-2/h3-8,17H,9H2,1-2H3
InChIKeyMQGITWYFHRPLDK-UHFFFAOYSA-N
XLogP4.15
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 7100459) is methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2c(C)[nH]c3ccccc23)o1.
What is the InChIKey of methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is MQGITWYFHRPLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-15(12-5-3-4-6-13(12)17-10)21-9-11-7-8-14(20-11)16(18)19-2/h3-8,17H,9H2,1-2H3.
What are the key properties of methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7100459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).