2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide

C31H36N4O6 — CID 23293136

IUPAC2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(OC)cc2)c2ccccc21)OCC
InChIInChI=1S/C31H36N4O6/c1-5-40-28(41-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-22-13-11-21(3)12-14-22)34-30(38)33-23-15-17-24(39-4)18-16-23/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)
InChIKeyXUSXQSQCCQOIMA-UHFFFAOYSA-N
MW560.65 g/mol
LogP4.80
Rot. Bonds12

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

2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 23293136) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID23293136
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Name2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(OC)cc2)c2ccccc21)OCC
InChIInChI=1S/C31H36N4O6/c1-5-40-28(41-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-22-13-11-21(3)12-14-22)34-30(38)33-23-15-17-24(39-4)18-16-23/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)
InChIKeyXUSXQSQCCQOIMA-UHFFFAOYSA-N
XLogP4.80
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide
CID 22013081
2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 10232661
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-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 18345354
ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
CID 22013006
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1-(2-oxoethyl)indol-3-yl]acetamide
CID 18373415
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-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (CID 23293136) is 2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(OC)cc2)c2ccccc21)OCC.
What is the InChIKey of 2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is XUSXQSQCCQOIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-5-40-28(41-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-22-13-11-21(3)12-14-22)34-30(38)33-23-15-17-24(39-4)18-16-23/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38).
What are the key properties of 2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 560.65 g/mol, XLogP of 4.80, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 23293136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).