4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid

C18H21N3O4S — CID 119173088

IUPAC4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CSCN1C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H21N3O4S/c1-20(8-4-7-16(22)23)18(25)15-10-26-11-21(15)17(24)13-9-19-14-6-3-2-5-12(13)14/h2-3,5-6,9,15,19H,4,7-8,10-11H2,1H3,(H,22,23)
InChIKeyVSEZPTCQCRPQNR-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.01
Rot. Bonds6

About 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid

4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid (PubChem CID 119173088) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid
PubChem CID119173088
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CSCN1C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H21N3O4S/c1-20(8-4-7-16(22)23)18(25)15-10-26-11-21(15)17(24)13-9-19-14-6-3-2-5-12(13)14/h2-3,5-6,9,15,19H,4,7-8,10-11H2,1H3,(H,22,23)
InChIKeyVSEZPTCQCRPQNR-UHFFFAOYSA-N
XLogP2.01
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid with MolForge

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Related Compounds

4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid
CID 119172932
(4R)-N-[(2R)-1-[butyl(methyl)amino]propan-2-yl]-3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 124742587
3-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 119237232
[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-[(4R)-3-(1H-indole-3-carbonyl)-1,3-thiazolidin-4-yl]methanone
CID 95781331
(4S)-N-cycloheptyl-3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 94666381
(4R)-3-(1H-indole-3-carbonyl)-N-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxamide
CID 97232814
(4R)-N-cyclopropyl-3-[2-(1H-indol-3-yl)acetyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 97211441
5-[2-(1H-indol-3-yl)ethyl-methylamino]-5-oxopentanoic acid
CID 23336462
5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 29132484
(4R)-3-(1H-indole-3-carbonyl)-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxamide
CID 52504300
(4S)-N-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95378663
1-(1H-indole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432864

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid (CID 119173088) is 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)C1CSCN1C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid?
The InChIKey is VSEZPTCQCRPQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-20(8-4-7-16(22)23)18(25)15-10-26-11-21(15)17(24)13-9-19-14-6-3-2-5-12(13)14/h2-3,5-6,9,15,19H,4,7-8,10-11H2,1H3,(H,22,23).
What are the key properties of 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid?
4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 119173088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).