1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid

C19H21N3O2S — CID 162658959

IUPAC1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIInChI=1S/C19H21N3O2S/c1-2-22-11-16(19(23)24)15-9-13(5-6-17(15)22)18-20-14(12-25-18)10-21-7-3-4-8-21/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,23,24)
InChIKeyWVRDRGXHBBJXKK-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.08
Rot. Bonds5

About 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid

1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid (PubChem CID 162658959) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
PubChem CID162658959
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIInChI=1S/C19H21N3O2S/c1-2-22-11-16(19(23)24)15-9-13(5-6-17(15)22)18-20-14(12-25-18)10-21-7-3-4-8-21/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,23,24)
InChIKeyWVRDRGXHBBJXKK-UHFFFAOYSA-N
XLogP4.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid (CID 162658959) is 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid is CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCCC4)cs3)ccc21.
What is the InChIKey of 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The InChIKey is WVRDRGXHBBJXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-2-22-11-16(19(23)24)15-9-13(5-6-17(15)22)18-20-14(12-25-18)10-21-7-3-4-8-21/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,23,24).
What are the key properties of 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid?
1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid is sourced from PubChem (CID 162658959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).