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

C22H20ClN3O3 — CID 69142267

IUPAC2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(c2ccc(Cl)cc2)C1c1n[nH]c2c1-c1ccccc1CC2
InChIInChI=1S/C22H20ClN3O3/c23-15-8-5-14(6-9-15)21-20(26(22(27)28)11-12-29-21)19-18-16-4-2-1-3-13(16)7-10-17(18)24-25-19/h1-6,8-9,20-21H,7,10-12H2,(H,24,25)(H,27,28)
InChIKeyTYKXYWPEINGNRA-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.62
Rot. Bonds2

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

2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid (PubChem CID 69142267) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid
PubChem CID69142267
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(c2ccc(Cl)cc2)C1c1n[nH]c2c1-c1ccccc1CC2
InChIInChI=1S/C22H20ClN3O3/c23-15-8-5-14(6-9-15)21-20(26(22(27)28)11-12-29-21)19-18-16-4-2-1-3-13(16)7-10-17(18)24-25-19/h1-6,8-9,20-21H,7,10-12H2,(H,24,25)(H,27,28)
InChIKeyTYKXYWPEINGNRA-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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid (CID 69142267) is 2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid is O=C(O)N1CCOC(c2ccc(Cl)cc2)C1c1n[nH]c2c1-c1ccccc1CC2.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid?
The InChIKey is TYKXYWPEINGNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-15-8-5-14(6-9-15)21-20(26(22(27)28)11-12-29-21)19-18-16-4-2-1-3-13(16)7-10-17(18)24-25-19/h1-6,8-9,20-21H,7,10-12H2,(H,24,25)(H,27,28).
What are the key properties of 2-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid?
2-(4-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-(4-chlorophenyl)-3-(4,5-dihydro-3H-benzo[e]indazol-1-yl)morpholine-4-carboxylic acid is sourced from PubChem (CID 69142267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).