ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate

C19H17N3O4 — CID 127044923

IUPACethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H17N3O4/c1-2-26-19(25)18(24)21-14-9-7-13(8-10-14)20-17(23)16-11-12-5-3-4-6-15(12)22-16/h3-11,22H,2H2,1H3,(H,20,23)(H,21,24)
InChIKeyPUXFUWIHEKAVBS-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.92
Rot. Bonds4

About ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate

ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate (PubChem CID 127044923) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate
PubChem CID127044923
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Nameethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H17N3O4/c1-2-26-19(25)18(24)21-14-9-7-13(8-10-14)20-17(23)16-11-12-5-3-4-6-15(12)22-16/h3-11,22H,2H2,1H3,(H,20,23)(H,21,24)
InChIKeyPUXFUWIHEKAVBS-UHFFFAOYSA-N
XLogP2.92
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate (CID 127044923) is ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate?
The InChIKey is PUXFUWIHEKAVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-2-26-19(25)18(24)21-14-9-7-13(8-10-14)20-17(23)16-11-12-5-3-4-6-15(12)22-16/h3-11,22H,2H2,1H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate?
ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate has a molecular weight of 351.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate is sourced from PubChem (CID 127044923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).