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

C20H23N3O3S — CID 162650211

IUPAC1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIInChI=1S/C20H23N3O3S/c1-2-22-10-17(20(25)26)16-8-13(5-6-18(16)22)19-21-14(12-27-19)9-23-7-3-4-15(23)11-24/h5-6,8,10,12,15,24H,2-4,7,9,11H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyMGBYMCVHUKWQJC-HNNXBMFYSA-N
MW385.49 g/mol
LogP3.44
Rot. Bonds6

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

1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid (PubChem CID 162650211) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
PubChem CID162650211
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIInChI=1S/C20H23N3O3S/c1-2-22-10-17(20(25)26)16-8-13(5-6-18(16)22)19-21-14(12-27-19)9-23-7-3-4-15(23)11-24/h5-6,8,10,12,15,24H,2-4,7,9,11H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyMGBYMCVHUKWQJC-HNNXBMFYSA-N
XLogP3.44
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid (CID 162650211) is 1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid is CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21.
What is the InChIKey of 1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The InChIKey is MGBYMCVHUKWQJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-2-22-10-17(20(25)26)16-8-13(5-6-18(16)22)19-21-14(12-27-19)9-23-7-3-4-15(23)11-24/h5-6,8,10,12,15,24H,2-4,7,9,11H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid is sourced from PubChem (CID 162650211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).