2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid

C15H22N2O4S — CID 118796044

IUPAC2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
SMILESCO[C@@]12CC[C@H](OCC(=O)O)C[C@@H]1N(Cc1cscn1)CC2
InChIInChI=1S/C15H22N2O4S/c1-20-15-3-2-12(21-8-14(18)19)6-13(15)17(5-4-15)7-11-9-22-10-16-11/h9-10,12-13H,2-8H2,1H3,(H,18,19)/t12-,13-,15+/m0/s1
InChIKeyAANKTCBZBQRXHZ-KCQAQPDRSA-N
MW326.42 g/mol
LogP1.76
Rot. Bonds6

About 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid

2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (PubChem CID 118796044) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
PubChem CID118796044
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
SMILESCO[C@@]12CC[C@H](OCC(=O)O)C[C@@H]1N(Cc1cscn1)CC2
InChIInChI=1S/C15H22N2O4S/c1-20-15-3-2-12(21-8-14(18)19)6-13(15)17(5-4-15)7-11-9-22-10-16-11/h9-10,12-13H,2-8H2,1H3,(H,18,19)/t12-,13-,15+/m0/s1
InChIKeyAANKTCBZBQRXHZ-KCQAQPDRSA-N
XLogP1.76
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 119068966
2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 119070278
2-[[(3aR,6R,7aS)-1-(2-imidazol-1-ylethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118783524
2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyrazol-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118794536
2-[[(3aR,6R,7aS)-3a-methoxy-1-(pyridine-4-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118775845
2-[[(3aR,6S,7aS)-3a-methoxy-1-(2-oxo-1H-pyridine-3-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118782077
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118786967
6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 118770629
2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 118785076
2-[[(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119066775
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-phenoxyethanone
CID 119065202
5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 119060248

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid (CID 118796044) is 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid is CO[C@@]12CC[C@H](OCC(=O)O)C[C@@H]1N(Cc1cscn1)CC2.
What is the InChIKey of 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
The InChIKey is AANKTCBZBQRXHZ-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-20-15-3-2-12(21-8-14(18)19)6-13(15)17(5-4-15)7-11-9-22-10-16-11/h9-10,12-13H,2-8H2,1H3,(H,18,19)/t12-,13-,15+/m0/s1.
What are the key properties of 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid?
2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid has a molecular weight of 326.42 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6S,7aS)-3a-methoxy-1-(1,3-thiazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid is sourced from PubChem (CID 118796044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).