N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide

C20H21N3O3 — CID 135924635

IUPACN-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide
SMILESCCCCn1c(O)c(/N=N/C(=O)c2ccccc2)c2ccc(OC)cc21
InChIInChI=1S/C20H21N3O3/c1-3-4-12-23-17-13-15(26-2)10-11-16(17)18(20(23)25)21-22-19(24)14-8-6-5-7-9-14/h5-11,13,25H,3-4,12H2,1-2H3/b22-21+
InChIKeyHNQZHAWLEBAHST-QURGRASLSA-N
MW351.41 g/mol
LogP5.08
Rot. Bonds6

About N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide

N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide (PubChem CID 135924635) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide.

Molecular Properties

Compound NameN-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide
PubChem CID135924635
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide
SMILESCCCCn1c(O)c(/N=N/C(=O)c2ccccc2)c2ccc(OC)cc21
InChIInChI=1S/C20H21N3O3/c1-3-4-12-23-17-13-15(26-2)10-11-16(17)18(20(23)25)21-22-19(24)14-8-6-5-7-9-14/h5-11,13,25H,3-4,12H2,1-2H3/b22-21+
InChIKeyHNQZHAWLEBAHST-QURGRASLSA-N
XLogP5.08
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide?
The IUPAC name of N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide (CID 135924635) is N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide.
What is the SMILES notation for N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide?
The canonical SMILES for N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide is CCCCn1c(O)c(/N=N/C(=O)c2ccccc2)c2ccc(OC)cc21.
What is the InChIKey of N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide?
The InChIKey is HNQZHAWLEBAHST-QURGRASLSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-4-12-23-17-13-15(26-2)10-11-16(17)18(20(23)25)21-22-19(24)14-8-6-5-7-9-14/h5-11,13,25H,3-4,12H2,1-2H3/b22-21+.
What are the key properties of N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide?
N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide has a molecular weight of 351.41 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2-hydroxy-6-methoxyindol-3-yl)iminobenzamide is sourced from PubChem (CID 135924635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).