2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid

C26H28N2O6S — CID 67244540

IUPAC2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid
SMILESCOc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2[nH]c(CC(=O)O)cc2c1
InChIInChI=1S/C26H28N2O6S/c1-16(2)34-24-15-35-26(28-24)17-5-8-22(23(13-17)31-3)33-10-4-9-32-20-6-7-21-18(12-20)11-19(27-21)14-25(29)30/h5-8,11-13,15-16,27H,4,9-10,14H2,1-3H3,(H,29,30)
InChIKeyPWIPJLAZPPLQLD-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.56
Rot. Bonds12

About 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid

2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid (PubChem CID 67244540) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid
PubChem CID67244540
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid
SMILESCOc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2[nH]c(CC(=O)O)cc2c1
InChIInChI=1S/C26H28N2O6S/c1-16(2)34-24-15-35-26(28-24)17-5-8-22(23(13-17)31-3)33-10-4-9-32-20-6-7-21-18(12-20)11-19(27-21)14-25(29)30/h5-8,11-13,15-16,27H,4,9-10,14H2,1-3H3,(H,29,30)
InChIKeyPWIPJLAZPPLQLD-UHFFFAOYSA-N
XLogP5.56
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid (CID 67244540) is 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid is COc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2[nH]c(CC(=O)O)cc2c1.
What is the InChIKey of 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid?
The InChIKey is PWIPJLAZPPLQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-16(2)34-24-15-35-26(28-24)17-5-8-22(23(13-17)31-3)33-10-4-9-32-20-6-7-21-18(12-20)11-19(27-21)14-25(29)30/h5-8,11-13,15-16,27H,4,9-10,14H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid?
2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid has a molecular weight of 496.59 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid is sourced from PubChem (CID 67244540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).