ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate

C21H25N3O2S — CID 70221313

IUPACethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c2)c(N)c(C)n3C2CCCC2)nc1C
InChIInChI=1S/C21H25N3O2S/c1-4-26-21(25)19-12(2)23-20(27-19)14-9-10-17-16(11-14)18(22)13(3)24(17)15-7-5-6-8-15/h9-11,15H,4-8,22H2,1-3H3
InChIKeyGDTSMRMXTHSPMB-UHFFFAOYSA-N
MW383.52 g/mol
LogP5.26
Rot. Bonds4

About ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 70221313) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID70221313
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Nameethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c2)c(N)c(C)n3C2CCCC2)nc1C
InChIInChI=1S/C21H25N3O2S/c1-4-26-21(25)19-12(2)23-20(27-19)14-9-10-17-16(11-14)18(22)13(3)24(17)15-7-5-6-8-15/h9-11,15H,4-8,22H2,1-3H3
InChIKeyGDTSMRMXTHSPMB-UHFFFAOYSA-N
XLogP5.26
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 70221313) is ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3c(c2)c(N)c(C)n3C2CCCC2)nc1C.
What is the InChIKey of ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GDTSMRMXTHSPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-26-21(25)19-12(2)23-20(27-19)14-9-10-17-16(11-14)18(22)13(3)24(17)15-7-5-6-8-15/h9-11,15H,4-8,22H2,1-3H3.
What are the key properties of ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 383.52 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70221313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).