2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid

C24H29N3O6 — CID 15458211

IUPAC2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid
SMILESCCOC(CN1C(=O)C(CC(=O)O)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C24H29N3O6/c1-4-32-21(33-5-2)15-27-19-9-7-6-8-18(19)24(22(27)30,14-20(28)29)26-23(31)25-17-12-10-16(3)11-13-17/h6-13,21H,4-5,14-15H2,1-3H3,(H,28,29)(H2,25,26,31)
InChIKeyWBCDXSYIOZCQCR-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.23
Rot. Bonds10

About 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid

2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid (PubChem CID 15458211) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid
PubChem CID15458211
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid
SMILESCCOC(CN1C(=O)C(CC(=O)O)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C24H29N3O6/c1-4-32-21(33-5-2)15-27-19-9-7-6-8-18(19)24(22(27)30,14-20(28)29)26-23(31)25-17-12-10-16(3)11-13-17/h6-13,21H,4-5,14-15H2,1-3H3,(H,28,29)(H2,25,26,31)
InChIKeyWBCDXSYIOZCQCR-UHFFFAOYSA-N
XLogP3.23
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]acetic acid?
The IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid (CID 15458211) is 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid is CCOC(CN1C(=O)C(CC(=O)O)(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]acetic acid?
The InChIKey is WBCDXSYIOZCQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-4-32-21(33-5-2)15-27-19-9-7-6-8-18(19)24(22(27)30,14-20(28)29)26-23(31)25-17-12-10-16(3)11-13-17/h6-13,21H,4-5,14-15H2,1-3H3,(H,28,29)(H2,25,26,31).
What are the key properties of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid?
2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 3.23, 10 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]acetic acid is sourced from PubChem (CID 15458211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).