2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione

C24H18ClN3O3 — CID 169053080

IUPAC2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[C@@H](Oc1cc(Cl)cc2[nH]ncc12)c1ccccc1
InChIInChI=1S/C24H18ClN3O3/c25-16-12-20-19(14-26-27-20)22(13-16)31-21(15-6-2-1-3-7-15)10-11-28-23(29)17-8-4-5-9-18(17)24(28)30/h1-9,12-14,21H,10-11H2,(H,26,27)/t21-/m1/s1
InChIKeyYLUBESFNMMDSSE-OAQYLSRUSA-N
MW431.88 g/mol
LogP5.02
Rot. Bonds6

About 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione

2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione (PubChem CID 169053080) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione
PubChem CID169053080
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC Name2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[C@@H](Oc1cc(Cl)cc2[nH]ncc12)c1ccccc1
InChIInChI=1S/C24H18ClN3O3/c25-16-12-20-19(14-26-27-20)22(13-16)31-21(15-6-2-1-3-7-15)10-11-28-23(29)17-8-4-5-9-18(17)24(28)30/h1-9,12-14,21H,10-11H2,(H,26,27)/t21-/m1/s1
InChIKeyYLUBESFNMMDSSE-OAQYLSRUSA-N
XLogP5.02
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(3R)-3-(1H-pyrazolo[3,4-c]pyridin-5-yloxy)butyl]isoindole-1,3-dione
CID 167524272
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate
CID 142708152
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8892189
4-(6-chloro-1H-indazol-4-yl)benzoic acid
CID 121326739
2-[5-amino-6-[(5-chloro-1H-indol-3-yl)sulfanyl]hexyl]isoindole-1,3-dione
CID 19751718
2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione
CID 162717385
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
5-chloro-7-[(1R)-1-phenylbutoxy]-1,3-dihydroindol-2-one
CID 170225619
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[4-(2-chloro-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112787288

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione (CID 169053080) is 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC[C@@H](Oc1cc(Cl)cc2[nH]ncc12)c1ccccc1.
What is the InChIKey of 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione?
The InChIKey is YLUBESFNMMDSSE-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c25-16-12-20-19(14-26-27-20)22(13-16)31-21(15-6-2-1-3-7-15)10-11-28-23(29)17-8-4-5-9-18(17)24(28)30/h1-9,12-14,21H,10-11H2,(H,26,27)/t21-/m1/s1.
What are the key properties of 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione?
2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione has a molecular weight of 431.88 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(6-chloro-1H-indazol-4-yl)oxy]-3-phenylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 169053080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).