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

C33H35ClN4O4 — CID 118521951

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
SMILESCOCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)O)n(Cc3cccnc3)c12
InChIInChI=1S/C33H35ClN4O4/c1-20-15-24(16-21(2)30(20)34)42-14-8-12-26-25-10-6-11-27(29-22(3)37(4)36-28(29)19-41-5)31(25)38(32(26)33(39)40)18-23-9-7-13-35-17-23/h6-7,9-11,13,15-17H,8,12,14,18-19H2,1-5H3,(H,39,40)
InChIKeyNCMKHJJSMTVSDF-UHFFFAOYSA-N
MW587.12 g/mol
LogP6.92
Rot. Bonds11

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid (PubChem CID 118521951) has the molecular formula C33H35ClN4O4 and a molecular weight of 587.12 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
PubChem CID118521951
Molecular FormulaC33H35ClN4O4
Molecular Weight587.12 g/mol
Exact Mass586.23
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
SMILESCOCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)O)n(Cc3cccnc3)c12
InChIInChI=1S/C33H35ClN4O4/c1-20-15-24(16-21(2)30(20)34)42-14-8-12-26-25-10-6-11-27(29-22(3)37(4)36-28(29)19-41-5)31(25)38(32(26)33(39)40)18-23-9-7-13-35-17-23/h6-7,9-11,13,15-17H,8,12,14,18-19H2,1-5H3,(H,39,40)
InChIKeyNCMKHJJSMTVSDF-UHFFFAOYSA-N
XLogP6.92
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic 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-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid (CID 118521951) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid is COCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)O)n(Cc3cccnc3)c12.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The InChIKey is NCMKHJJSMTVSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O4/c1-20-15-24(16-21(2)30(20)34)42-14-8-12-26-25-10-6-11-27(29-22(3)37(4)36-28(29)19-41-5)31(25)38(32(26)33(39)40)18-23-9-7-13-35-17-23/h6-7,9-11,13,15-17H,8,12,14,18-19H2,1-5H3,(H,39,40).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid has a molecular weight of 587.12 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 118521951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).