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

C24H29N3O7 — CID 18373416

IUPAC2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid
SMILESCCOC(CN1C(=O)C(CC(=O)O)(NC(=O)Nc2ccc(CO)cc2)c2ccccc21)OCC
InChIInChI=1S/C24H29N3O7/c1-3-33-21(34-4-2)14-27-19-8-6-5-7-18(19)24(22(27)31,13-20(29)30)26-23(32)25-17-11-9-16(15-28)10-12-17/h5-12,21,28H,3-4,13-15H2,1-2H3,(H,29,30)(H2,25,26,32)
InChIKeyDAOSTANLOHXERK-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.42
Rot. Bonds11

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

2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid (PubChem CID 18373416) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid
PubChem CID18373416
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Name2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid
SMILESCCOC(CN1C(=O)C(CC(=O)O)(NC(=O)Nc2ccc(CO)cc2)c2ccccc21)OCC
InChIInChI=1S/C24H29N3O7/c1-3-33-21(34-4-2)14-27-19-8-6-5-7-18(19)24(22(27)31,13-20(29)30)26-23(32)25-17-11-9-16(15-28)10-12-17/h5-12,21,28H,3-4,13-15H2,1-2H3,(H,29,30)(H2,25,26,32)
InChIKeyDAOSTANLOHXERK-UHFFFAOYSA-N
XLogP2.42
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid (CID 18373416) is 2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid is CCOC(CN1C(=O)C(CC(=O)O)(NC(=O)Nc2ccc(CO)cc2)c2ccccc21)OCC.
What is the InChIKey of 2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid?
The InChIKey is DAOSTANLOHXERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-3-33-21(34-4-2)14-27-19-8-6-5-7-18(19)24(22(27)31,13-20(29)30)26-23(32)25-17-11-9-16(15-28)10-12-17/h5-12,21,28H,3-4,13-15H2,1-2H3,(H,29,30)(H2,25,26,32).
What are the key properties of 2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid?
2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid has a molecular weight of 471.51 g/mol, XLogP of 2.42, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-diethoxyethyl)-3-[[4-(hydroxymethyl)phenyl]carbamoylamino]-2-oxoindol-3-yl]acetic acid is sourced from PubChem (CID 18373416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).