6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one

C27H28IN3O2 — CID 10053353

IUPAC6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one
SMILESCOc1ccccc1N1CCN(CCN2C(=O)c3cc(I)ccc3C2c2ccccc2)CC1
InChIInChI=1S/C27H28IN3O2/c1-33-25-10-6-5-9-24(25)30-16-13-29(14-17-30)15-18-31-26(20-7-3-2-4-8-20)22-12-11-21(28)19-23(22)27(31)32/h2-12,19,26H,13-18H2,1H3
InChIKeyJYECURKTQIXZMD-UHFFFAOYSA-N
MW553.44 g/mol
LogP4.67
Rot. Bonds6

About 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one

6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one (PubChem CID 10053353) has the molecular formula C27H28IN3O2 and a molecular weight of 553.44 g/mol. Its IUPAC name is 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one
PubChem CID10053353
Molecular FormulaC27H28IN3O2
Molecular Weight553.44 g/mol
Exact Mass553.12
IUPAC Name6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one
SMILESCOc1ccccc1N1CCN(CCN2C(=O)c3cc(I)ccc3C2c2ccccc2)CC1
InChIInChI=1S/C27H28IN3O2/c1-33-25-10-6-5-9-24(25)30-16-13-29(14-17-30)15-18-31-26(20-7-3-2-4-8-20)22-12-11-21(28)19-23(22)27(31)32/h2-12,19,26H,13-18H2,1H3
InChIKeyJYECURKTQIXZMD-UHFFFAOYSA-N
XLogP4.67
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Fluanisone
CID 15139
AR-C-239
CID 609483
2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
BP-897
CID 3038494
GR-103691
CID 4302960
Nan 190
CID 4431
2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433
(2R)-1-(azepan-1-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 9803032
Azepan-1-yl-{3-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10811379

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one (CID 10053353) is 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one is COc1ccccc1N1CCN(CCN2C(=O)c3cc(I)ccc3C2c2ccccc2)CC1.
What is the InChIKey of 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one?
The InChIKey is JYECURKTQIXZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IN3O2/c1-33-25-10-6-5-9-24(25)30-16-13-29(14-17-30)15-18-31-26(20-7-3-2-4-8-20)22-12-11-21(28)19-23(22)27(31)32/h2-12,19,26H,13-18H2,1H3.
What are the key properties of 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one?
6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one has a molecular weight of 553.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 10053353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).