1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H20N2O2S — CID 66471917

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ncc(CN2C(C(=O)O)CC3CCCCC32)s1
InChIInChI=1S/C14H20N2O2S/c1-9-15-7-11(19-9)8-16-12-5-3-2-4-10(12)6-13(16)14(17)18/h7,10,12-13H,2-6,8H2,1H3,(H,17,18)
InChIKeyRFIQNTFLGCOLJM-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.67
Rot. Bonds3

About 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66471917) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66471917
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ncc(CN2C(C(=O)O)CC3CCCCC32)s1
InChIInChI=1S/C14H20N2O2S/c1-9-15-7-11(19-9)8-16-12-5-3-2-4-10(12)6-13(16)14(17)18/h7,10,12-13H,2-6,8H2,1H3,(H,17,18)
InChIKeyRFIQNTFLGCOLJM-UHFFFAOYSA-N
XLogP2.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66471917) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1ncc(CN2C(C(=O)O)CC3CCCCC32)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is RFIQNTFLGCOLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-15-7-11(19-9)8-16-12-5-3-2-4-10(12)6-13(16)14(17)18/h7,10,12-13H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66471917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).