2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C27H24ClN3O4 — CID 66654343

IUPAC2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCn1ncc2ccccc21
InChIInChI=1S/C27H24ClN3O4/c28-20-9-10-24(35-17-26(33)34)22(15-20)27-21-7-3-1-5-18(21)11-13-30(27)25(32)12-14-31-23-8-4-2-6-19(23)16-29-31/h1-10,15-16,27H,11-14,17H2,(H,33,34)
InChIKeyFNVFWGVMEPRSHV-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.72
Rot. Bonds7

About 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654343) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654343
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC Name2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCn1ncc2ccccc21
InChIInChI=1S/C27H24ClN3O4/c28-20-9-10-24(35-17-26(33)34)22(15-20)27-21-7-3-1-5-18(21)11-13-30(27)25(32)12-14-31-23-8-4-2-6-19(23)16-29-31/h1-10,15-16,27H,11-14,17H2,(H,33,34)
InChIKeyFNVFWGVMEPRSHV-UHFFFAOYSA-N
XLogP4.72
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic 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 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654343) is 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCn1ncc2ccccc21.
What is the InChIKey of 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is FNVFWGVMEPRSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c28-20-9-10-24(35-17-26(33)34)22(15-20)27-21-7-3-1-5-18(21)11-13-30(27)25(32)12-14-31-23-8-4-2-6-19(23)16-29-31/h1-10,15-16,27H,11-14,17H2,(H,33,34).
What are the key properties of 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 489.96 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).