2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

C21H21N3O5S2 — CID 58081018

IUPAC2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCCc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C21H21N3O5S2/c1-3-12-6-15(29-14-4-5-18(22-10-14)31(2,27)28)7-13-8-17(24-20(12)13)21-23-11-16(30-21)9-19(25)26/h4-8,10,16,24H,3,9,11H2,1-2H3,(H,25,26)
InChIKeyMCRDQGOXRDBJNG-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.66
Rot. Bonds7

About 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (PubChem CID 58081018) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
PubChem CID58081018
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCCc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C21H21N3O5S2/c1-3-12-6-15(29-14-4-5-18(22-10-14)31(2,27)28)7-13-8-17(24-20(12)13)21-23-11-16(30-21)9-19(25)26/h4-8,10,16,24H,3,9,11H2,1-2H3,(H,25,26)
InChIKeyMCRDQGOXRDBJNG-UHFFFAOYSA-N
XLogP3.66
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic 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 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (CID 58081018) is 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is CCc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.
What is the InChIKey of 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The InChIKey is MCRDQGOXRDBJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-3-12-6-15(29-14-4-5-18(22-10-14)31(2,27)28)7-13-8-17(24-20(12)13)21-23-11-16(30-21)9-19(25)26/h4-8,10,16,24H,3,9,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid has a molecular weight of 459.55 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 58081018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).