(3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one

C25H19Cl2NO5 — CID 1258278

IUPAC(3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19Cl2NO5/c26-17-4-1-15(2-5-17)14-28-20-7-6-18(27)12-19(20)25(31,24(28)30)13-21(29)16-3-8-22-23(11-16)33-10-9-32-22/h1-8,11-12,31H,9-10,13-14H2/t25-/m1/s1
InChIKeyUWHREKSMQAFXFP-RUZDIDTESA-N
MW484.34 g/mol
LogP4.77
Rot. Bonds5

About (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one

(3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 1258278) has the molecular formula C25H19Cl2NO5 and a molecular weight of 484.34 g/mol. Its IUPAC name is (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID1258278
Molecular FormulaC25H19Cl2NO5
Molecular Weight484.34 g/mol
Exact Mass483.06
IUPAC Name(3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19Cl2NO5/c26-17-4-1-15(2-5-17)14-28-20-7-6-18(27)12-19(20)25(31,24(28)30)13-21(29)16-3-8-22-23(11-16)33-10-9-32-22/h1-8,11-12,31H,9-10,13-14H2/t25-/m1/s1
InChIKeyUWHREKSMQAFXFP-RUZDIDTESA-N
XLogP4.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40943701
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078067
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-2-ylmethyl)indol-2-one
CID 17078033
5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
CID 17077822
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 5127971
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2984461
(3S)-5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 92853040
5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 3569281
5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131316
(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 41118403

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 1258278) is (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is UWHREKSMQAFXFP-RUZDIDTESA-N. The full InChI is InChI=1S/C25H19Cl2NO5/c26-17-4-1-15(2-5-17)14-28-20-7-6-18(27)12-19(20)25(31,24(28)30)13-21(29)16-3-8-22-23(11-16)33-10-9-32-22/h1-8,11-12,31H,9-10,13-14H2/t25-/m1/s1.
What are the key properties of (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 484.34 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 1258278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).