2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide

C36H34N4O3 — CID 3941634

IUPAC2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C36H34N4O3/c1-23-11-13-25(14-12-23)33-32(30-9-5-6-10-31(30)38-33)34-28-7-3-4-8-29(28)36(42)40(34)24(2)35(41)37-26-15-17-27(18-16-26)39-19-21-43-22-20-39/h3-18,24,34,38H,19-22H2,1-2H3,(H,37,41)
InChIKeyKVXHXAONRADLBB-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.55
Rot. Bonds6

About 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide

2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 3941634) has the molecular formula C36H34N4O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID3941634
Molecular FormulaC36H34N4O3
Molecular Weight570.69 g/mol
Exact Mass570.26
IUPAC Name2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C36H34N4O3/c1-23-11-13-25(14-12-23)33-32(30-9-5-6-10-31(30)38-33)34-28-7-3-4-8-29(28)36(42)40(34)24(2)35(41)37-26-15-17-27(18-16-26)39-19-21-43-22-20-39/h3-18,24,34,38H,19-22H2,1-2H3,(H,37,41)
InChIKeyKVXHXAONRADLBB-UHFFFAOYSA-N
XLogP6.55
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 34909539
(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 7356870
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 4555074
(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932140
N-cyclohexyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
CID 4664818
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5184459
N'-acetyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanehydrazide
CID 3626111
4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 4031498
3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 5211899
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one
CID 40975970
N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 45133696
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-3-ylpropanamide
CID 3902018

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 3941634) is 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is KVXHXAONRADLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3/c1-23-11-13-25(14-12-23)33-32(30-9-5-6-10-31(30)38-33)34-28-7-3-4-8-29(28)36(42)40(34)24(2)35(41)37-26-15-17-27(18-16-26)39-19-21-43-22-20-39/h3-18,24,34,38H,19-22H2,1-2H3,(H,37,41).
What are the key properties of 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 570.69 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 3941634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).