3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

C19H25N3O5S — CID 143424919

IUPAC3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)N(S(=O)(=O)c1c(C)nn(C)c1C)CC2CCC(=O)O
InChIInChI=1S/C19H25N3O5S/c1-5-27-15-7-8-16-14(6-9-18(23)24)11-22(17(16)10-15)28(25,26)19-12(2)20-21(4)13(19)3/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,23,24)
InChIKeyHXSRXHHRMDQZJB-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.59
Rot. Bonds7

About 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 143424919) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID143424919
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)N(S(=O)(=O)c1c(C)nn(C)c1C)CC2CCC(=O)O
InChIInChI=1S/C19H25N3O5S/c1-5-27-15-7-8-16-14(6-9-18(23)24)11-22(17(16)10-15)28(25,26)19-12(2)20-21(4)13(19)3/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,23,24)
InChIKeyHXSRXHHRMDQZJB-UHFFFAOYSA-N
XLogP2.59
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic 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 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (CID 143424919) is 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is CCOc1ccc2c(c1)N(S(=O)(=O)c1c(C)nn(C)c1C)CC2CCC(=O)O.
What is the InChIKey of 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is HXSRXHHRMDQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-5-27-15-7-8-16-14(6-9-18(23)24)11-22(17(16)10-15)28(25,26)19-12(2)20-21(4)13(19)3/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,23,24).
What are the key properties of 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 407.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 143424919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).