2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

C18H19N3O2S — CID 166274402

IUPAC2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CC2CCN(Cc3ccc4cc[nH]c4c3)C2)n1
InChIInChI=1S/C18H19N3O2S/c22-18(23)16-11-24-17(20-16)8-13-4-6-21(10-13)9-12-1-2-14-3-5-19-15(14)7-12/h1-3,5,7,11,13,19H,4,6,8-10H2,(H,22,23)
InChIKeyUATQNMOCRXNQNJ-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.39
Rot. Bonds5

About 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166274402) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID166274402
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CC2CCN(Cc3ccc4cc[nH]c4c3)C2)n1
InChIInChI=1S/C18H19N3O2S/c22-18(23)16-11-24-17(20-16)8-13-4-6-21(10-13)9-12-1-2-14-3-5-19-15(14)7-12/h1-3,5,7,11,13,19H,4,6,8-10H2,(H,22,23)
InChIKeyUATQNMOCRXNQNJ-UHFFFAOYSA-N
XLogP3.39
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(1H-indol-6-ylmethyl)piperidin-3-yl]methyl]pyrazin-2-amine
CID 110113201
2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 146146648
4-[5-[[(3S)-1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 124999304
6-[2-(1-benzylpiperidin-4-yl)ethyl]-1H-indole
CID 174880167
2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 166317610
2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 79688727
[1-(1H-indol-6-ylmethyl)piperidin-4-yl]-(1,3-oxazol-2-yl)methanone
CID 23725525
2-(piperidin-3-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 115089037
2-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 46043708
1-[4-(hydroxymethyl)piperidin-1-yl]-2-(1H-indol-6-yl)ethanone
CID 112531741
2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 125007773
2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39160284

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 166274402) is 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CC2CCN(Cc3ccc4cc[nH]c4c3)C2)n1.
What is the InChIKey of 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UATQNMOCRXNQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-18(23)16-11-24-17(20-16)8-13-4-6-21(10-13)9-12-1-2-14-3-5-19-15(14)7-12/h1-3,5,7,11,13,19H,4,6,8-10H2,(H,22,23).
What are the key properties of 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 341.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1H-indol-6-ylmethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166274402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).