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

C26H28ClN3O4 — CID 90083023

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(CO)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C26H28ClN3O4/c1-14-11-17(12-15(2)23(14)27)34-10-6-9-19-18-7-5-8-20(24(18)28-25(19)26(32)33)22-16(3)30(4)29-21(22)13-31/h5,7-8,11-12,28,31H,6,9-10,13H2,1-4H3,(H,32,33)
InChIKeyRESZVAIBIVOLKN-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.35
Rot. Bonds8

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid (PubChem CID 90083023) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid
PubChem CID90083023
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(CO)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C26H28ClN3O4/c1-14-11-17(12-15(2)23(14)27)34-10-6-9-19-18-7-5-8-20(24(18)28-25(19)26(32)33)22-16(3)30(4)29-21(22)13-31/h5,7-8,11-12,28,31H,6,9-10,13H2,1-4H3,(H,32,33)
InChIKeyRESZVAIBIVOLKN-UHFFFAOYSA-N
XLogP5.35
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid (CID 90083023) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(CO)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
The InChIKey is RESZVAIBIVOLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-14-11-17(12-15(2)23(14)27)34-10-6-9-19-18-7-5-8-20(24(18)28-25(19)26(32)33)22-16(3)30(4)29-21(22)13-31/h5,7-8,11-12,28,31H,6,9-10,13H2,1-4H3,(H,32,33).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid has a molecular weight of 481.98 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 90083023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).