ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate

C26H33N3O7 — CID 22013006

IUPACethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
SMILESCCOC(=O)CC1(NC(=O)Nc2cccc(OC)c2)C(=O)N(CC(OCC)OCC)c2ccccc21
InChIInChI=1S/C26H33N3O7/c1-5-34-22(30)16-26(28-25(32)27-18-11-10-12-19(15-18)33-4)20-13-8-9-14-21(20)29(24(26)31)17-23(35-6-2)36-7-3/h8-15,23H,5-7,16-17H2,1-4H3,(H2,27,28,32)
InChIKeyJURHKBOAIZNYGE-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.41
Rot. Bonds12

About ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate

ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (PubChem CID 22013006) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
PubChem CID22013006
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Nameethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
SMILESCCOC(=O)CC1(NC(=O)Nc2cccc(OC)c2)C(=O)N(CC(OCC)OCC)c2ccccc21
InChIInChI=1S/C26H33N3O7/c1-5-34-22(30)16-26(28-25(32)27-18-11-10-12-19(15-18)33-4)20-13-8-9-14-21(20)29(24(26)31)17-23(35-6-2)36-7-3/h8-15,23H,5-7,16-17H2,1-4H3,(H2,27,28,32)
InChIKeyJURHKBOAIZNYGE-UHFFFAOYSA-N
XLogP3.41
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
CID 22013008
2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 23293136
2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 70146399
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-[(3S)-1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 70146603
2-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 18345354
2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid
CID 70145363
ethyl 3-[2-[(3-methoxyphenyl)carbamoyl]hydrazinyl]-3-oxopropanoate
CID 90370606
2-[(3R)-3-hydroxy-2-oxo-3-phenylindol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 95095552
2-[3-(N-carbamoyl-2-methoxyanilino)-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 150344799
ethyl N-[(3-methoxyphenyl)carbamoyl]carbamate
CID 13221153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (CID 22013006) is ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is CCOC(=O)CC1(NC(=O)Nc2cccc(OC)c2)C(=O)N(CC(OCC)OCC)c2ccccc21.
What is the InChIKey of ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The InChIKey is JURHKBOAIZNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-5-34-22(30)16-26(28-25(32)27-18-11-10-12-19(15-18)33-4)20-13-8-9-14-21(20)29(24(26)31)17-23(35-6-2)36-7-3/h8-15,23H,5-7,16-17H2,1-4H3,(H2,27,28,32).
What are the key properties of ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate has a molecular weight of 499.56 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is sourced from PubChem (CID 22013006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).