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

C29H20Cl2N2O — CID 41031801

IUPAC(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1ccccc1
InChIInChI=1S/C29H20Cl2N2O/c30-19-14-15-22(24(31)16-19)27-26(23-12-6-7-13-25(23)32-27)28-20-10-4-5-11-21(20)29(34)33(28)17-18-8-2-1-3-9-18/h1-16,28,32H,17H2/t28-/m1/s1
InChIKeyGPQSPCOUBUFKKO-MUUNZHRXSA-N
MW483.40 g/mol
LogP7.89
Rot. Bonds4

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

(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one (PubChem CID 41031801) has the molecular formula C29H20Cl2N2O and a molecular weight of 483.40 g/mol. Its IUPAC name is (3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
PubChem CID41031801
Molecular FormulaC29H20Cl2N2O
Molecular Weight483.40 g/mol
Exact Mass482.10
IUPAC Name(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1ccccc1
InChIInChI=1S/C29H20Cl2N2O/c30-19-14-15-22(24(31)16-19)27-26(23-12-6-7-13-25(23)32-27)28-20-10-4-5-11-21(20)29(34)33(28)17-18-8-2-1-3-9-18/h1-16,28,32H,17H2/t28-/m1/s1
InChIKeyGPQSPCOUBUFKKO-MUUNZHRXSA-N
XLogP7.89
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The IUPAC name of (3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one (CID 41031801) is (3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one is O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1ccccc1.
What is the InChIKey of (3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The InChIKey is GPQSPCOUBUFKKO-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H20Cl2N2O/c30-19-14-15-22(24(31)16-19)27-26(23-12-6-7-13-25(23)32-27)28-20-10-4-5-11-21(20)29(34)33(28)17-18-8-2-1-3-9-18/h1-16,28,32H,17H2/t28-/m1/s1.
What are the key properties of (3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one has a molecular weight of 483.40 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 41031801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).