methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate

C20H16N2O2S — CID 58306774

IUPACmethyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(Cc3cccc(-c4nccs4)c3)c12
InChIInChI=1S/C20H16N2O2S/c1-24-20(23)17-7-3-5-15-8-10-22(18(15)17)13-14-4-2-6-16(12-14)19-21-9-11-25-19/h2-12H,13H2,1H3
InChIKeyABEWBSQVWWDWQX-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.60
Rot. Bonds4

About methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate

methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate (PubChem CID 58306774) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate
PubChem CID58306774
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Namemethyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(Cc3cccc(-c4nccs4)c3)c12
InChIInChI=1S/C20H16N2O2S/c1-24-20(23)17-7-3-5-15-8-10-22(18(15)17)13-14-4-2-6-16(12-14)19-21-9-11-25-19/h2-12H,13H2,1H3
InChIKeyABEWBSQVWWDWQX-UHFFFAOYSA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate?
The IUPAC name of methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate (CID 58306774) is methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate.
What is the SMILES notation for methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate?
The canonical SMILES for methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate is COC(=O)c1cccc2ccn(Cc3cccc(-c4nccs4)c3)c12.
What is the InChIKey of methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate?
The InChIKey is ABEWBSQVWWDWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-24-20(23)17-7-3-5-15-8-10-22(18(15)17)13-14-4-2-6-16(12-14)19-21-9-11-25-19/h2-12H,13H2,1H3.
What are the key properties of methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate?
methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carboxylate is sourced from PubChem (CID 58306774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).