2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid

C22H20ClN3O3 — CID 69143317

IUPAC2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(c2cccc(Cl)c2)C1c1n[nH]c2c1-c1ccccc1CC2
InChIInChI=1S/C22H20ClN3O3/c23-15-6-3-5-14(12-15)21-20(26(22(27)28)10-11-29-21)19-18-16-7-2-1-4-13(16)8-9-17(18)24-25-19/h1-7,12,20-21H,8-11H2,(H,24,25)(H,27,28)
InChIKeyYIXQJDVFQFEGSL-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.62
Rot. Bonds2

About 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid

2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid (PubChem CID 69143317) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid
PubChem CID69143317
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(c2cccc(Cl)c2)C1c1n[nH]c2c1-c1ccccc1CC2
InChIInChI=1S/C22H20ClN3O3/c23-15-6-3-5-14(12-15)21-20(26(22(27)28)10-11-29-21)19-18-16-7-2-1-4-13(16)8-9-17(18)24-25-19/h1-7,12,20-21H,8-11H2,(H,24,25)(H,27,28)
InChIKeyYIXQJDVFQFEGSL-UHFFFAOYSA-N
XLogP4.62
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-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 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid (CID 69143317) is 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid is O=C(O)N1CCOC(c2cccc(Cl)c2)C1c1n[nH]c2c1-c1ccccc1CC2.
What is the InChIKey of 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid?
The InChIKey is YIXQJDVFQFEGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-15-6-3-5-14(12-15)21-20(26(22(27)28)10-11-29-21)19-18-16-7-2-1-4-13(16)8-9-17(18)24-25-19/h1-7,12,20-21H,8-11H2,(H,24,25)(H,27,28).
What are the key properties of 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid?
2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid has a molecular weight of 409.87 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid is sourced from PubChem (CID 69143317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).