ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate

C28H40N2O2S — CID 150258197

IUPACethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CCCCCCCCCC(C)(C)C)ccc2n1Cc1nccs1
InChIInChI=1S/C28H40N2O2S/c1-5-32-27(31)25-20-23-19-22(13-11-9-7-6-8-10-12-16-28(2,3)4)14-15-24(23)30(25)21-26-29-17-18-33-26/h14-15,17-20H,5-13,16,21H2,1-4H3
InChIKeyGAZPYESAOYVFND-UHFFFAOYSA-N
MW468.71 g/mol
LogP8.03
Rot. Bonds13

About ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate

ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate (PubChem CID 150258197) has the molecular formula C28H40N2O2S and a molecular weight of 468.71 g/mol. Its IUPAC name is ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
PubChem CID150258197
Molecular FormulaC28H40N2O2S
Molecular Weight468.71 g/mol
Exact Mass468.28
IUPAC Nameethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CCCCCCCCCC(C)(C)C)ccc2n1Cc1nccs1
InChIInChI=1S/C28H40N2O2S/c1-5-32-27(31)25-20-23-19-22(13-11-9-7-6-8-10-12-16-28(2,3)4)14-15-24(23)30(25)21-26-29-17-18-33-26/h14-15,17-20H,5-13,16,21H2,1-4H3
InChIKeyGAZPYESAOYVFND-UHFFFAOYSA-N
XLogP8.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate (CID 150258197) is ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate is CCOC(=O)c1cc2cc(CCCCCCCCCC(C)(C)C)ccc2n1Cc1nccs1.
What is the InChIKey of ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate?
The InChIKey is GAZPYESAOYVFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S/c1-5-32-27(31)25-20-23-19-22(13-11-9-7-6-8-10-12-16-28(2,3)4)14-15-24(23)30(25)21-26-29-17-18-33-26/h14-15,17-20H,5-13,16,21H2,1-4H3.
What are the key properties of ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate?
ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate has a molecular weight of 468.71 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(10,10-dimethylundecyl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate is sourced from PubChem (CID 150258197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).