2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid

C16H18N2O4S — CID 167753169

IUPAC2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid
SMILESCOc1nsc(OC)c1CN1c2ccccc2CC1CC(=O)O
InChIInChI=1S/C16H18N2O4S/c1-21-15-12(16(22-2)23-17-15)9-18-11(8-14(19)20)7-10-5-3-4-6-13(10)18/h3-6,11H,7-9H2,1-2H3,(H,19,20)
InChIKeyDIKPYYRICBXSQD-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.57
Rot. Bonds6

About 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid

2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid (PubChem CID 167753169) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid
PubChem CID167753169
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid
SMILESCOc1nsc(OC)c1CN1c2ccccc2CC1CC(=O)O
InChIInChI=1S/C16H18N2O4S/c1-21-15-12(16(22-2)23-17-15)9-18-11(8-14(19)20)7-10-5-3-4-6-13(10)18/h3-6,11H,7-9H2,1-2H3,(H,19,20)
InChIKeyDIKPYYRICBXSQD-UHFFFAOYSA-N
XLogP2.57
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-ethyl-2,3-dihydroindol-2-yl)acetic acid
CID 115106317
2-(1-benzyl-2,3-dihydroindol-2-yl)acetaldehyde
CID 115107298
methyl 2-[1-[(1-tert-butyltetrazol-5-yl)methyl]-2,3-dihydroindol-2-yl]acetate
CID 126828814
2-(1-ethyl-4-methoxy-2,3-dihydroindol-2-yl)acetic acid
CID 117199204
2-(2-hydroxy-2,3-dihydroindol-1-yl)acetic acid
CID 133188486
2-[(2S)-1-[cyclopentyl(methyl)sulfamoyl]-2,3-dihydroindol-2-yl]acetic acid
CID 166287715
2-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methoxy]acetic acid
CID 170196802
2-methyl-3-(1-propyl-2,3-dihydroindol-2-yl)propanoic acid
CID 115106336
2-(1-benzyl-2,3-dihydroindol-2-yl)ethanamine
CID 115107304
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid
CID 115107312
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid?
The IUPAC name of 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid (CID 167753169) is 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid is COc1nsc(OC)c1CN1c2ccccc2CC1CC(=O)O.
What is the InChIKey of 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid?
The InChIKey is DIKPYYRICBXSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-21-15-12(16(22-2)23-17-15)9-18-11(8-14(19)20)7-10-5-3-4-6-13(10)18/h3-6,11H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid?
2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid has a molecular weight of 334.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid is sourced from PubChem (CID 167753169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).