3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one

C32H34N4O3 — CID 4026457

IUPAC3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C(C)N2C(=O)c3ccccc3C2c2c(C)n(C)c3ccccc23)CC1
InChIInChI=1S/C32H34N4O3/c1-21-29(25-13-7-8-14-26(25)33(21)3)30-23-11-5-6-12-24(23)32(38)36(30)22(2)31(37)35-19-17-34(18-20-35)27-15-9-10-16-28(27)39-4/h5-16,22,30H,17-20H2,1-4H3
InChIKeyRDCAXRBKHCIEIM-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.78
Rot. Bonds5

About 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one

3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one (PubChem CID 4026457) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one
PubChem CID4026457
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C(C)N2C(=O)c3ccccc3C2c2c(C)n(C)c3ccccc23)CC1
InChIInChI=1S/C32H34N4O3/c1-21-29(25-13-7-8-14-26(25)33(21)3)30-23-11-5-6-12-24(23)32(38)36(30)22(2)31(37)35-19-17-34(18-20-35)27-15-9-10-16-28(27)39-4/h5-16,22,30H,17-20H2,1-4H3
InChIKeyRDCAXRBKHCIEIM-UHFFFAOYSA-N
XLogP4.78
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-phenylpropanehydrazide
CID 3991047
3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 3969400
2-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 92705446
(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 7345490
N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide
CID 4002697
(3S)-3-(1-methylindol-3-yl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 41168520
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320
(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909603
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide
CID 5184957
1-carbazol-9-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 17122032
(3R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroinden-1-one
CID 51894203

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one (CID 4026457) is 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one is COc1ccccc1N1CCN(C(=O)C(C)N2C(=O)c3ccccc3C2c2c(C)n(C)c3ccccc23)CC1.
What is the InChIKey of 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one?
The InChIKey is RDCAXRBKHCIEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-21-29(25-13-7-8-14-26(25)33(21)3)30-23-11-5-6-12-24(23)32(38)36(30)22(2)31(37)35-19-17-34(18-20-35)27-15-9-10-16-28(27)39-4/h5-16,22,30H,17-20H2,1-4H3.
What are the key properties of 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one?
3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one has a molecular weight of 522.65 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylindol-3-yl)-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 4026457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).