3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid

C26H28ClN3O3 — CID 118394928

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C26H28ClN3O3/c1-14-12-18(13-15(2)23(14)27)33-11-7-10-20-19-8-6-9-21(24(19)28-25(20)26(31)32)22-16(3)29-30(5)17(22)4/h6,8-9,12-13,28H,7,10-11H2,1-5H3,(H,31,32)
InChIKeyHGAMIPPZOZUKQJ-UHFFFAOYSA-N
MW465.98 g/mol
LogP6.17
Rot. Bonds7

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid (PubChem CID 118394928) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
PubChem CID118394928
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C26H28ClN3O3/c1-14-12-18(13-15(2)23(14)27)33-11-7-10-20-19-8-6-9-21(24(19)28-25(20)26(31)32)22-16(3)29-30(5)17(22)4/h6,8-9,12-13,28H,7,10-11H2,1-5H3,(H,31,32)
InChIKeyHGAMIPPZOZUKQJ-UHFFFAOYSA-N
XLogP6.17
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid (CID 118394928) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
The InChIKey is HGAMIPPZOZUKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-14-12-18(13-15(2)23(14)27)33-11-7-10-20-19-8-6-9-21(24(19)28-25(20)26(31)32)22-16(3)29-30(5)17(22)4/h6,8-9,12-13,28H,7,10-11H2,1-5H3,(H,31,32).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid has a molecular weight of 465.98 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118394928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).