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

C25H26ClN3O3 — CID 90083129

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid
SMILESCCn1nccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C25H26ClN3O3/c1-4-29-21(10-11-27-29)20-8-5-7-18-19(24(25(30)31)28-23(18)20)9-6-12-32-17-13-15(2)22(26)16(3)14-17/h5,7-8,10-11,13-14,28H,4,6,9,12H2,1-3H3,(H,30,31)
InChIKeyLMLZUQMJNDNXMV-UHFFFAOYSA-N
MW451.95 g/mol
LogP6.03
Rot. Bonds8

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid (PubChem CID 90083129) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid
PubChem CID90083129
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid
SMILESCCn1nccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C25H26ClN3O3/c1-4-29-21(10-11-27-29)20-8-5-7-18-19(24(25(30)31)28-23(18)20)9-6-12-32-17-13-15(2)22(26)16(3)14-17/h5,7-8,10-11,13-14,28H,4,6,9,12H2,1-3H3,(H,30,31)
InChIKeyLMLZUQMJNDNXMV-UHFFFAOYSA-N
XLogP6.03
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 56.03
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-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid (CID 90083129) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid is CCn1nccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid?
The InChIKey is LMLZUQMJNDNXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-4-29-21(10-11-27-29)20-8-5-7-18-19(24(25(30)31)28-23(18)20)9-6-12-32-17-13-15(2)22(26)16(3)14-17/h5,7-8,10-11,13-14,28H,4,6,9,12H2,1-3H3,(H,30,31).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid has a molecular weight of 451.95 g/mol, XLogP of 6.03, 8 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-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 90083129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).