2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide

C27H27N5O4 — CID 86754506

IUPAC2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC=NO)c3ccccc32)cc1
InChIInChI=1S/C27H27N5O4/c1-18-7-11-20(12-8-18)29-24(33)17-27(31-26(35)30-21-13-9-19(2)10-14-21)22-5-3-4-6-23(22)32(25(27)34)16-15-28-36/h3-15,36H,16-17H2,1-2H3,(H,29,33)(H2,30,31,35)
InChIKeyGQGOCEOAWHGMKC-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.16
Rot. Bonds7

About 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide

2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 86754506) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID86754506
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC=NO)c3ccccc32)cc1
InChIInChI=1S/C27H27N5O4/c1-18-7-11-20(12-8-18)29-24(33)17-27(31-26(35)30-21-13-9-19(2)10-14-21)22-5-3-4-6-23(22)32(25(27)34)16-15-28-36/h3-15,36H,16-17H2,1-2H3,(H,29,33)(H2,30,31,35)
InChIKeyGQGOCEOAWHGMKC-UHFFFAOYSA-N
XLogP4.16
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1-(2-oxoethyl)indol-3-yl]acetamide
CID 18373415
2-[1-(methoxymethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 22012972
2-[(3S)-1-[2,2-di(propan-2-yloxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 10210130
2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid
CID 70146505
2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 10232661
2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide
CID 22013040
N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide
CID 70146090
4-[[2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetyl]amino]benzoic acid
CID 22013005
2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 23293136
4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid
CID 70146495
2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 70146399
2-[(3S)-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 70146603

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (CID 86754506) is 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC=NO)c3ccccc32)cc1.
What is the InChIKey of 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is GQGOCEOAWHGMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-18-7-11-20(12-8-18)29-24(33)17-27(31-26(35)30-21-13-9-19(2)10-14-21)22-5-3-4-6-23(22)32(25(27)34)16-15-28-36/h3-15,36H,16-17H2,1-2H3,(H,29,33)(H2,30,31,35).
What are the key properties of 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 485.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 86754506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).