(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C28H23Cl2NO3 — CID 161036183

IUPAC(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(CCCC2=CCc3ccc(Cl)cc32)c2ccccc21)c1ccccc1Cl
InChIInChI=1S/C28H23Cl2NO3/c29-20-14-13-19-12-11-18(22(19)16-20)6-5-15-31-25-10-4-2-8-23(25)28(34,27(31)33)17-26(32)21-7-1-3-9-24(21)30/h1-4,7-11,13-14,16,34H,5-6,12,15,17H2/t28-/m1/s1
InChIKeyGWFLISJHJXLRAR-MUUNZHRXSA-N
MW492.40 g/mol
LogP6.22
Rot. Bonds7

About (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one

(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 161036183) has the molecular formula C28H23Cl2NO3 and a molecular weight of 492.40 g/mol. Its IUPAC name is (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID161036183
Molecular FormulaC28H23Cl2NO3
Molecular Weight492.40 g/mol
Exact Mass491.11
IUPAC Name(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(CCCC2=CCc3ccc(Cl)cc32)c2ccccc21)c1ccccc1Cl
InChIInChI=1S/C28H23Cl2NO3/c29-20-14-13-19-12-11-18(22(19)16-20)6-5-15-31-25-10-4-2-8-23(25)28(34,27(31)33)17-26(32)21-7-1-3-9-24(21)30/h1-4,7-11,13-14,16,34H,5-6,12,15,17H2/t28-/m1/s1
InChIKeyGWFLISJHJXLRAR-MUUNZHRXSA-N
XLogP6.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 161036183) is (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one is O=C(C[C@]1(O)C(=O)N(CCCC2=CCc3ccc(Cl)cc32)c2ccccc21)c1ccccc1Cl.
What is the InChIKey of (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is GWFLISJHJXLRAR-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23Cl2NO3/c29-20-14-13-19-12-11-18(22(19)16-20)6-5-15-31-25-10-4-2-8-23(25)28(34,27(31)33)17-26(32)21-7-1-3-9-24(21)30/h1-4,7-11,13-14,16,34H,5-6,12,15,17H2/t28-/m1/s1.
What are the key properties of (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 492.40 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 161036183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).