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

C25H26N2O4S — CID 67013220

IUPAC2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESCCCc1cc(-c2nccs2)ccc1OCCCOc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C25H26N2O4S/c1-2-4-17-13-18(25-26-9-12-32-25)5-8-23(17)31-11-3-10-30-20-6-7-22-21(15-20)19(16-27-22)14-24(28)29/h5-9,12-13,15-16,27H,2-4,10-11,14H2,1H3,(H,28,29)
InChIKeyLQWUARKVNVOJSO-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.72
Rot. Bonds11

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

2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid (PubChem CID 67013220) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
PubChem CID67013220
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESCCCc1cc(-c2nccs2)ccc1OCCCOc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C25H26N2O4S/c1-2-4-17-13-18(25-26-9-12-32-25)5-8-23(17)31-11-3-10-30-20-6-7-22-21(15-20)19(16-27-22)14-24(28)29/h5-9,12-13,15-16,27H,2-4,10-11,14H2,1H3,(H,28,29)
InChIKeyLQWUARKVNVOJSO-UHFFFAOYSA-N
XLogP5.72
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid (CID 67013220) is 2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid is CCCc1cc(-c2nccs2)ccc1OCCCOc1ccc2[nH]cc(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is LQWUARKVNVOJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-2-4-17-13-18(25-26-9-12-32-25)5-8-23(17)31-11-3-10-30-20-6-7-22-21(15-20)19(16-27-22)14-24(28)29/h5-9,12-13,15-16,27H,2-4,10-11,14H2,1H3,(H,28,29).
What are the key properties of 2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 450.56 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[2-propyl-4-(1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 67013220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).