N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide

C18H14N2O4 — CID 701694

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide
SMILESO=Cc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C18H14N2O4/c21-10-12-8-20(15-4-2-1-3-14(12)15)9-18(22)19-13-5-6-16-17(7-13)24-11-23-16/h1-8,10H,9,11H2,(H,19,22)
InChIKeyUNHDLLXYRPABOZ-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.82
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide (PubChem CID 701694) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide
PubChem CID701694
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide
SMILESO=Cc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C18H14N2O4/c21-10-12-8-20(15-4-2-1-3-14(12)15)9-18(22)19-13-5-6-16-17(7-13)24-11-23-16/h1-8,10H,9,11H2,(H,19,22)
InChIKeyUNHDLLXYRPABOZ-UHFFFAOYSA-N
XLogP2.82
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide (CID 701694) is N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide is O=Cc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide?
The InChIKey is UNHDLLXYRPABOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-10-12-8-20(15-4-2-1-3-14(12)15)9-18(22)19-13-5-6-16-17(7-13)24-11-23-16/h1-8,10H,9,11H2,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide has a molecular weight of 322.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide is sourced from PubChem (CID 701694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).