N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide

C22H17N5O3 — CID 135547717

IUPACN-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(C=NO)nc1
InChIInChI=1S/C22H17N5O3/c28-21(16-10-11-17(13-24-30)23-12-16)26-25-20-18-8-4-5-9-19(18)27(22(20)29)14-15-6-2-1-3-7-15/h1-13,29-30H,14H2/b24-13?,26-25+
InChIKeyMLAHHTUAOVPKTE-YEHVUWOMSA-N
MW399.41 g/mol
LogP4.52
Rot. Bonds5

About N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide

N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide (PubChem CID 135547717) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide
PubChem CID135547717
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(C=NO)nc1
InChIInChI=1S/C22H17N5O3/c28-21(16-10-11-17(13-24-30)23-12-16)26-25-20-18-8-4-5-9-19(18)27(22(20)29)14-15-6-2-1-3-7-15/h1-13,29-30H,14H2/b24-13?,26-25+
InChIKeyMLAHHTUAOVPKTE-YEHVUWOMSA-N
XLogP4.52
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide?
The IUPAC name of N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide (CID 135547717) is N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide is O=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(C=NO)nc1.
What is the InChIKey of N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide?
The InChIKey is MLAHHTUAOVPKTE-YEHVUWOMSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-21(16-10-11-17(13-24-30)23-12-16)26-25-20-18-8-4-5-9-19(18)27(22(20)29)14-15-6-2-1-3-7-15/h1-13,29-30H,14H2/b24-13?,26-25+.
What are the key properties of N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide?
N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 135547717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).