ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C19H23N3O2S — CID 120857827

IUPACethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCCN2Cc2cccc3c2NCC3)n1
InChIInChI=1S/C19H23N3O2S/c1-2-24-19(23)15-12-25-18(21-15)16-7-4-10-22(16)11-14-6-3-5-13-8-9-20-17(13)14/h3,5-6,12,16,20H,2,4,7-11H2,1H3
InChIKeySQAKCAAXAZBWRW-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.62
Rot. Bonds5

About ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 120857827) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID120857827
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Nameethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCCN2Cc2cccc3c2NCC3)n1
InChIInChI=1S/C19H23N3O2S/c1-2-24-19(23)15-12-25-18(21-15)16-7-4-10-22(16)11-14-6-3-5-13-8-9-20-17(13)14/h3,5-6,12,16,20H,2,4,7-11H2,1H3
InChIKeySQAKCAAXAZBWRW-UHFFFAOYSA-N
XLogP3.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 120857827) is ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2CCCN2Cc2cccc3c2NCC3)n1.
What is the InChIKey of ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is SQAKCAAXAZBWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-2-24-19(23)15-12-25-18(21-15)16-7-4-10-22(16)11-14-6-3-5-13-8-9-20-17(13)14/h3,5-6,12,16,20H,2,4,7-11H2,1H3.
What are the key properties of ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 120857827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).