N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide

C31H25N3O2 — CID 45133696

IUPACN-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3ccccc3C2c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H25N3O2/c1-20-15-17-22(18-16-20)32-27(35)19-34-30(23-11-5-6-12-24(23)31(34)36)28-25-13-7-8-14-26(25)33-29(28)21-9-3-2-4-10-21/h2-18,30,33H,19H2,1H3,(H,32,35)
InChIKeyLEFGFFFQXJTUKX-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.33
Rot. Bonds5

About N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide

N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide (PubChem CID 45133696) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
PubChem CID45133696
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC NameN-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3ccccc3C2c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H25N3O2/c1-20-15-17-22(18-16-20)32-27(35)19-34-30(23-11-5-6-12-24(23)31(34)36)28-25-13-7-8-14-26(25)33-29(28)21-9-3-2-4-10-21/h2-18,30,33H,19H2,1H3,(H,32,35)
InChIKeyLEFGFFFQXJTUKX-UHFFFAOYSA-N
XLogP6.33
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorophenyl)-2-[(1S)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 41285083
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151
2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N'-phenylacetohydrazide
CID 3975387
2-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetate
CID 7357803
2-[[2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 40975955
N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]propanehydrazide
CID 3464828
2-[[2-[(1R)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 41002856
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
N-[2-(dimethylamino)ethyl]-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide;hydrochloride
CID 163326817
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide (CID 45133696) is N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2c2c(-c3ccccc3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide?
The InChIKey is LEFGFFFQXJTUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c1-20-15-17-22(18-16-20)32-27(35)19-34-30(23-11-5-6-12-24(23)31(34)36)28-25-13-7-8-14-26(25)33-29(28)21-9-3-2-4-10-21/h2-18,30,33H,19H2,1H3,(H,32,35).
What are the key properties of N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide?
N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 45133696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).