(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

C22H22Cl2N2O2 — CID 117071888

IUPAC(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESCC(=O)N1CCC[C@H]([C@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1
InChIInChI=1S/C22H22Cl2N2O2/c1-14(27)26-9-3-5-16(13-26)22(12-15-4-2-6-17(23)10-15)19-8-7-18(24)11-20(19)25-21(22)28/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,28)/t16-,22-/m0/s1
InChIKeyRIBYLXUNNWIWJK-AOMKIAJQSA-N
MW417.34 g/mol
LogP4.68
Rot. Bonds3

About (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (PubChem CID 117071888) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
PubChem CID117071888
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Name(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESCC(=O)N1CCC[C@H]([C@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1
InChIInChI=1S/C22H22Cl2N2O2/c1-14(27)26-9-3-5-16(13-26)22(12-15-4-2-6-17(23)10-15)19-8-7-18(24)11-20(19)25-21(22)28/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,28)/t16-,22-/m0/s1
InChIKeyRIBYLXUNNWIWJK-AOMKIAJQSA-N
XLogP4.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The IUPAC name of (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (CID 117071888) is (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The canonical SMILES for (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is CC(=O)N1CCC[C@H]([C@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1.
What is the InChIKey of (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The InChIKey is RIBYLXUNNWIWJK-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-14(27)26-9-3-5-16(13-26)22(12-15-4-2-6-17(23)10-15)19-8-7-18(24)11-20(19)25-21(22)28/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,28)/t16-,22-/m0/s1.
What are the key properties of (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one has a molecular weight of 417.34 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is sourced from PubChem (CID 117071888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).