N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide

C17H13N3O6 — CID 10641902

IUPACN-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
SMILESO=C(NCc1ccc(O)c(O)c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13N3O6/c21-14-4-1-9(5-15(14)22)7-19-17(24)16(23)12-8-18-13-3-2-10(20(25)26)6-11(12)13/h1-6,8,18,21-22H,7H2,(H,19,24)
InChIKeyZHCDQYFAYDRBNY-UHFFFAOYSA-N
MW355.31 g/mol
LogP1.99
Rot. Bonds5

About N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide

N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide (PubChem CID 10641902) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
PubChem CID10641902
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC NameN-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
SMILESO=C(NCc1ccc(O)c(O)c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13N3O6/c21-14-4-1-9(5-15(14)22)7-19-17(24)16(23)12-8-18-13-3-2-10(20(25)26)6-11(12)13/h1-6,8,18,21-22H,7H2,(H,19,24)
InChIKeyZHCDQYFAYDRBNY-UHFFFAOYSA-N
XLogP1.99
TPSA145.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide (CID 10641902) is N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide is O=C(NCc1ccc(O)c(O)c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is ZHCDQYFAYDRBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c21-14-4-1-9(5-15(14)22)7-19-17(24)16(23)12-8-18-13-3-2-10(20(25)26)6-11(12)13/h1-6,8,18,21-22H,7H2,(H,19,24).
What are the key properties of N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide?
N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 355.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 10641902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).