3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one

C25H21ClN2O2 — CID 70680899

IUPAC3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(C2c3ccccc3C(=O)N2CCO)c2ccccc21
InChIInChI=1S/C25H21ClN2O2/c1-27-21-9-5-4-8-20(21)22(23(27)16-10-12-17(26)13-11-16)24-18-6-2-3-7-19(18)25(30)28(24)14-15-29/h2-13,24,29H,14-15H2,1H3
InChIKeyVLRCAURHGNDHNF-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.04
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one

3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one (PubChem CID 70680899) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one
PubChem CID70680899
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(C2c3ccccc3C(=O)N2CCO)c2ccccc21
InChIInChI=1S/C25H21ClN2O2/c1-27-21-9-5-4-8-20(21)22(23(27)16-10-12-17(26)13-11-16)24-18-6-2-3-7-19(18)25(30)28(24)14-15-29/h2-13,24,29H,14-15H2,1H3
InChIKeyVLRCAURHGNDHNF-UHFFFAOYSA-N
XLogP5.04
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one (CID 70680899) is 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one is Cn1c(-c2ccc(Cl)cc2)c(C2c3ccccc3C(=O)N2CCO)c2ccccc21.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one?
The InChIKey is VLRCAURHGNDHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-27-21-9-5-4-8-20(21)22(23(27)16-10-12-17(26)13-11-16)24-18-6-2-3-7-19(18)25(30)28(24)14-15-29/h2-13,24,29H,14-15H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one?
3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one has a molecular weight of 416.91 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one is sourced from PubChem (CID 70680899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).