ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate

C17H17ClN2O2S — CID 68753087

IUPACethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc3c(c2)c(Cl)cn3C(C)C)s1
InChIInChI=1S/C17H17ClN2O2S/c1-4-22-17(21)15-8-19-16(23-15)11-5-6-14-12(7-11)13(18)9-20(14)10(2)3/h5-10H,4H2,1-3H3
InChIKeyGBMBRLKNRMSLKK-UHFFFAOYSA-N
MW348.86 g/mol
LogP5.18
Rot. Bonds4

About ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate

ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate (PubChem CID 68753087) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate
PubChem CID68753087
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Nameethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc3c(c2)c(Cl)cn3C(C)C)s1
InChIInChI=1S/C17H17ClN2O2S/c1-4-22-17(21)15-8-19-16(23-15)11-5-6-14-12(7-11)13(18)9-20(14)10(2)3/h5-10H,4H2,1-3H3
InChIKeyGBMBRLKNRMSLKK-UHFFFAOYSA-N
XLogP5.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.86
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate (CID 68753087) is ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc3c(c2)c(Cl)cn3C(C)C)s1.
What is the InChIKey of ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is GBMBRLKNRMSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-4-22-17(21)15-8-19-16(23-15)11-5-6-14-12(7-11)13(18)9-20(14)10(2)3/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 348.86 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68753087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).