5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid

C31H33ClN2O4 — CID 152797705

IUPAC5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
SMILESCOc1c(-c2ccc(Cl)cc2C)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C31H33ClN2O4/c1-19(2)16-28(21-8-10-22(11-9-21)29(35)6-5-7-30(36)37)34-27-15-14-25(31(38-4)26(27)18-33-34)24-13-12-23(32)17-20(24)3/h8-15,17-19,28H,5-7,16H2,1-4H3,(H,36,37)
InChIKeySMOPIRXIXULCOR-UHFFFAOYSA-N
MW533.07 g/mol
LogP7.75
Rot. Bonds11

About 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid

5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid (PubChem CID 152797705) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
PubChem CID152797705
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC Name5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
SMILESCOc1c(-c2ccc(Cl)cc2C)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C31H33ClN2O4/c1-19(2)16-28(21-8-10-22(11-9-21)29(35)6-5-7-30(36)37)34-27-15-14-25(31(38-4)26(27)18-33-34)24-13-12-23(32)17-20(24)3/h8-15,17-19,28H,5-7,16H2,1-4H3,(H,36,37)
InChIKeySMOPIRXIXULCOR-UHFFFAOYSA-N
XLogP7.75
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic 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 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid (CID 152797705) is 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid is COc1c(-c2ccc(Cl)cc2C)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid?
The InChIKey is SMOPIRXIXULCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-19(2)16-28(21-8-10-22(11-9-21)29(35)6-5-7-30(36)37)34-27-15-14-25(31(38-4)26(27)18-33-34)24-13-12-23(32)17-20(24)3/h8-15,17-19,28H,5-7,16H2,1-4H3,(H,36,37).
What are the key properties of 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid?
5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid has a molecular weight of 533.07 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 152797705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).