2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid

C28H32N2O7S2 — CID 67118510

IUPAC2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OCC4CCOCC4)c3[nH]2)S1
InChIInChI=1S/C28H32N2O7S2/c1-3-22(28(31)32)25-15-29-27(38-25)23-13-18-12-20(37-19-4-6-21(7-5-19)39(2,33)34)14-24(26(18)30-23)36-16-17-8-10-35-11-9-17/h4-7,12-14,17,22,25,30H,3,8-11,15-16H2,1-2H3,(H,31,32)
InChIKeyUZNJZLJNQZPCHL-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.14
Rot. Bonds10

About 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid

2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid (PubChem CID 67118510) has the molecular formula C28H32N2O7S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
PubChem CID67118510
Molecular FormulaC28H32N2O7S2
Molecular Weight572.71 g/mol
Exact Mass572.17
IUPAC Name2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OCC4CCOCC4)c3[nH]2)S1
InChIInChI=1S/C28H32N2O7S2/c1-3-22(28(31)32)25-15-29-27(38-25)23-13-18-12-20(37-19-4-6-21(7-5-19)39(2,33)34)14-24(26(18)30-23)36-16-17-8-10-35-11-9-17/h4-7,12-14,17,22,25,30H,3,8-11,15-16H2,1-2H3,(H,31,32)
InChIKeyUZNJZLJNQZPCHL-UHFFFAOYSA-N
XLogP5.14
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
CID 67118543
2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide
CID 66726292
2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole
CID 58236978
2-[2-[5-(4-methylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol
CID 58237118
4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
CID 58081063
2-[2-[7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]propanamide
CID 123699230
2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
CID 58236984
5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide
CID 143876561
ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
CID 66897908
2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide
CID 123690028
2-[2-[7-methoxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-N-methylacetamide
CID 44516555
2-[2-[5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]propanamide
CID 91537699

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid (CID 67118510) is 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid is CCC(C(=O)O)C1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OCC4CCOCC4)c3[nH]2)S1.
What is the InChIKey of 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is UZNJZLJNQZPCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7S2/c1-3-22(28(31)32)25-15-29-27(38-25)23-13-18-12-20(37-19-4-6-21(7-5-19)39(2,33)34)14-24(26(18)30-23)36-16-17-8-10-35-11-9-17/h4-7,12-14,17,22,25,30H,3,8-11,15-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 572.71 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-methylsulfonylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 67118510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).