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

C32H39N5O5 — CID 15458214

IUPAC2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(N(C)C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C32H39N5O5/c1-6-41-29(42-7-2)21-37-27-11-9-8-10-26(27)32(30(37)39,35-31(40)34-24-14-12-22(3)13-15-24)20-28(38)33-23-16-18-25(19-17-23)36(4)5/h8-19,29H,6-7,20-21H2,1-5H3,(H,33,38)(H2,34,35,40)
InChIKeyYWBPOPMQXXJTFK-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.85
Rot. Bonds12

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

2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 15458214) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID15458214
Molecular FormulaC32H39N5O5
Molecular Weight573.69 g/mol
Exact Mass573.30
IUPAC Name2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(N(C)C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C32H39N5O5/c1-6-41-29(42-7-2)21-37-27-11-9-8-10-26(27)32(30(37)39,35-31(40)34-24-14-12-22(3)13-15-24)20-28(38)33-23-16-18-25(19-17-23)36(4)5/h8-19,29H,6-7,20-21H2,1-5H3,(H,33,38)(H2,34,35,40)
InChIKeyYWBPOPMQXXJTFK-UHFFFAOYSA-N
XLogP4.85
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide (CID 15458214) is 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide is CCOC(CN1C(=O)C(CC(=O)Nc2ccc(N(C)C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC.
What is the InChIKey of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is YWBPOPMQXXJTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-6-41-29(42-7-2)21-37-27-11-9-8-10-26(27)32(30(37)39,35-31(40)34-24-14-12-22(3)13-15-24)20-28(38)33-23-16-18-25(19-17-23)36(4)5/h8-19,29H,6-7,20-21H2,1-5H3,(H,33,38)(H2,34,35,40).
What are the key properties of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 573.69 g/mol, XLogP of 4.85, 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-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 15458214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).