(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one

C31H24Cl2N2O — CID 41031811

IUPAC(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCn1c(-c2ccc(Cl)cc2Cl)c([C@H]2c3ccccc3C(=O)N2CCc2ccccc2)c2ccccc21
InChIInChI=1S/C31H24Cl2N2O/c1-34-27-14-8-7-13-25(27)28(29(34)24-16-15-21(32)19-26(24)33)30-22-11-5-6-12-23(22)31(36)35(30)18-17-20-9-3-2-4-10-20/h2-16,19,30H,17-18H2,1H3/t30-/m1/s1
InChIKeyJHDZPHHXFGQGLS-SSEXGKCCSA-N
MW511.45 g/mol
LogP7.94
Rot. Bonds5

About (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one

(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one (PubChem CID 41031811) has the molecular formula C31H24Cl2N2O and a molecular weight of 511.45 g/mol. Its IUPAC name is (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
PubChem CID41031811
Molecular FormulaC31H24Cl2N2O
Molecular Weight511.45 g/mol
Exact Mass510.13
IUPAC Name(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCn1c(-c2ccc(Cl)cc2Cl)c([C@H]2c3ccccc3C(=O)N2CCc2ccccc2)c2ccccc21
InChIInChI=1S/C31H24Cl2N2O/c1-34-27-14-8-7-13-25(27)28(29(34)24-16-15-21(32)19-26(24)33)30-22-11-5-6-12-23(22)31(36)35(30)18-17-20-9-3-2-4-10-20/h2-16,19,30H,17-18H2,1H3/t30-/m1/s1
InChIKeyJHDZPHHXFGQGLS-SSEXGKCCSA-N
XLogP7.94
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one?
The IUPAC name of (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one (CID 41031811) is (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one is Cn1c(-c2ccc(Cl)cc2Cl)c([C@H]2c3ccccc3C(=O)N2CCc2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one?
The InChIKey is JHDZPHHXFGQGLS-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H24Cl2N2O/c1-34-27-14-8-7-13-25(27)28(29(34)24-16-15-21(32)19-26(24)33)30-22-11-5-6-12-23(22)31(36)35(30)18-17-20-9-3-2-4-10-20/h2-16,19,30H,17-18H2,1H3/t30-/m1/s1.
What are the key properties of (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one?
(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one has a molecular weight of 511.45 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 41031811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).