N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O4 — CID 3772455

IUPACN-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)n1c(O)c(/N=N/C(=O)C2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C20H19N3O4/c1-12(2)23-14-8-4-3-7-13(14)18(20(23)25)21-22-19(24)17-11-26-15-9-5-6-10-16(15)27-17/h3-10,12,17,25H,11H2,1-2H3/b22-21+
InChIKeyFMYIKMKBBNKXQV-QURGRASLSA-N
MW365.39 g/mol
LogP4.38
Rot. Bonds3

About N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3772455) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3772455
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)n1c(O)c(/N=N/C(=O)C2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C20H19N3O4/c1-12(2)23-14-8-4-3-7-13(14)18(20(23)25)21-22-19(24)17-11-26-15-9-5-6-10-16(15)27-17/h3-10,12,17,25H,11H2,1-2H3/b22-21+
InChIKeyFMYIKMKBBNKXQV-QURGRASLSA-N
XLogP4.38
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3772455) is N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)n1c(O)c(/N=N/C(=O)C2COc3ccccc3O2)c2ccccc21.
What is the InChIKey of N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FMYIKMKBBNKXQV-QURGRASLSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12(2)23-14-8-4-3-7-13(14)18(20(23)25)21-22-19(24)17-11-26-15-9-5-6-10-16(15)27-17/h3-10,12,17,25H,11H2,1-2H3/b22-21+.
What are the key properties of N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3772455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).