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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Related Compounds

(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 41168726
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-propyl-3H-isoindol-1-one
CID 41066022
2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5237837
(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031789
(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
CID 41031811
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5196931
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-propylacetamide
CID 3331200
N'-[2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]benzohydrazide
CID 3917586
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-prop-2-enylacetamide
CID 5025350
N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 3602254
N-[3-(diethylamino)propyl]-2-[(1R)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 41145280
(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031824

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).