(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one

C30H30N4O3 — CID 34909603

IUPAC(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C30H30N4O3/c1-20-28(23-11-5-6-12-24(23)31-20)29-21-9-3-4-10-22(21)30(36)34(29)19-27(35)33-17-15-32(16-18-33)25-13-7-8-14-26(25)37-2/h3-14,29,31H,15-19H2,1-2H3/t29-/m1/s1
InChIKeyAJYNIKSRCBZAML-GDLZYMKVSA-N
MW494.60 g/mol
LogP4.38
Rot. Bonds5

About (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one

(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 34909603) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID34909603
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C30H30N4O3/c1-20-28(23-11-5-6-12-24(23)31-20)29-21-9-3-4-10-22(21)30(36)34(29)19-27(35)33-17-15-32(16-18-33)25-13-7-8-14-26(25)37-2/h3-14,29,31H,15-19H2,1-2H3/t29-/m1/s1
InChIKeyAJYNIKSRCBZAML-GDLZYMKVSA-N
XLogP4.38
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909602
ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate
CID 34909592
3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 17018854
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate
CID 7325251
3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 3969400
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151
1-[2-[(1R)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]piperidine-4-carboxamide
CID 41002858
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(2-methyl-1H-indol-3-yl)cyclopropyl]methanone
CID 113211732
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one (CID 34909603) is (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one is COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is AJYNIKSRCBZAML-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-20-28(23-11-5-6-12-24(23)31-20)29-21-9-3-4-10-22(21)30(36)34(29)19-27(35)33-17-15-32(16-18-33)25-13-7-8-14-26(25)37-2/h3-14,29,31H,15-19H2,1-2H3/t29-/m1/s1.
What are the key properties of (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 494.60 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 34909603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).