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

C36H46N4O5 — CID 22013081

IUPAC2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide
SMILESCCCCCCc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC(OCC)OCC)c3ccccc32)cc1
InChIInChI=1S/C36H46N4O5/c1-5-8-9-10-13-27-18-22-28(23-19-27)37-32(41)24-36(39-35(43)38-29-20-16-26(4)17-21-29)30-14-11-12-15-31(30)40(34(36)42)25-33(44-6-2)45-7-3/h11-12,14-23,33H,5-10,13,24-25H2,1-4H3,(H,37,41)(H2,38,39,43)
InChIKeyCURYQWQDWSDFGK-UHFFFAOYSA-N
MW614.79 g/mol
LogP6.91
Rot. Bonds16

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

2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide (PubChem CID 22013081) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide
PubChem CID22013081
Molecular FormulaC36H46N4O5
Molecular Weight614.79 g/mol
Exact Mass614.35
IUPAC Name2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide
SMILESCCCCCCc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC(OCC)OCC)c3ccccc32)cc1
InChIInChI=1S/C36H46N4O5/c1-5-8-9-10-13-27-18-22-28(23-19-27)37-32(41)24-36(39-35(43)38-29-20-16-26(4)17-21-29)30-14-11-12-15-31(30)40(34(36)42)25-33(44-6-2)45-7-3/h11-12,14-23,33H,5-10,13,24-25H2,1-4H3,(H,37,41)(H2,38,39,43)
InChIKeyCURYQWQDWSDFGK-UHFFFAOYSA-N
XLogP6.91
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 18345354
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-[1-(methoxymethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 22012972
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1-(2-oxoethyl)indol-3-yl]acetamide
CID 18373415
2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid
CID 70145363

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide?
The IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide (CID 22013081) is 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide.
What is the SMILES notation for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide?
The canonical SMILES for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide is CCCCCCc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC(OCC)OCC)c3ccccc32)cc1.
What is the InChIKey of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide?
The InChIKey is CURYQWQDWSDFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-5-8-9-10-13-27-18-22-28(23-19-27)37-32(41)24-36(39-35(43)38-29-20-16-26(4)17-21-29)30-14-11-12-15-31(30)40(34(36)42)25-33(44-6-2)45-7-3/h11-12,14-23,33H,5-10,13,24-25H2,1-4H3,(H,37,41)(H2,38,39,43).
What are the key properties of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide?
2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide has a molecular weight of 614.79 g/mol, XLogP of 6.91, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide is sourced from PubChem (CID 22013081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).