2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one

C20H23ClN2O3 — CID 21403331

IUPAC2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one
SMILESCC(C)NCC(O)COC1c2ccccc2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O3/c1-13(2)22-11-16(24)12-26-20-18-9-4-3-8-17(18)19(25)23(20)15-7-5-6-14(21)10-15/h3-10,13,16,20,22,24H,11-12H2,1-2H3
InChIKeyGJZMZRSWNGMKEC-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.37
Rot. Bonds7

About 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one

2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one (PubChem CID 21403331) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one
PubChem CID21403331
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one
SMILESCC(C)NCC(O)COC1c2ccccc2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O3/c1-13(2)22-11-16(24)12-26-20-18-9-4-3-8-17(18)19(25)23(20)15-7-5-6-14(21)10-15/h3-10,13,16,20,22,24H,11-12H2,1-2H3
InChIKeyGJZMZRSWNGMKEC-UHFFFAOYSA-N
XLogP3.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2R)-1-(2-chlorophenyl)-1-hydroxypentan-2-yl]-2-oxo-1,3-dihydroindole-4-carboxamide
CID 164618339
N-[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypentan-2-yl]-2-oxo-1,3-dihydroindole-4-carboxamide
CID 164627188
Nofecainide
CID 50972
Nofedone
CID 155359
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
CID 21403338
Einecs 274-314-3
CID 50971
(3R)-3-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-2-phenyl-3H-isoindol-1-one
CID 86308537
(1-Acetyl-3-hydroxy-2,3-dihydroindol-2-yl) 3-chlorobenzoate
CID 355897
2-(4-Chlorophenyl)-3-(2,3-epoxypropoxy)-isoindolin-1-one
CID 21403322
2-(3-Chlorophenyl)-3-(2,3-epoxypropoxy)-isoindolin-1-one
CID 21403324
2-(4-Chlorophenyl)-3-(2-hydroxy-3-isopropylamino-propoxy)-isoindolin-1-one
CID 21403341
3-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-3H-isoindol-1-one
CID 21403342

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one?
The IUPAC name of 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one (CID 21403331) is 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one is CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one?
The InChIKey is GJZMZRSWNGMKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-13(2)22-11-16(24)12-26-20-18-9-4-3-8-17(18)19(25)23(20)15-7-5-6-14(21)10-15/h3-10,13,16,20,22,24H,11-12H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one?
2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one has a molecular weight of 374.87 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3H-isoindol-1-one is sourced from PubChem (CID 21403331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).