N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide

C20H18N2O4 — CID 1073003

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
SMILESCc1c(C=O)c2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O4/c1-13-16(11-23)15-4-2-3-5-17(15)22(13)10-20(24)21-9-14-6-7-18-19(8-14)26-12-25-18/h2-8,11H,9-10,12H2,1H3,(H,21,24)
InChIKeyBUVBGYOEHGHWAV-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.81
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide (PubChem CID 1073003) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
PubChem CID1073003
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
SMILESCc1c(C=O)c2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O4/c1-13-16(11-23)15-4-2-3-5-17(15)22(13)10-20(24)21-9-14-6-7-18-19(8-14)26-12-25-18/h2-8,11H,9-10,12H2,1H3,(H,21,24)
InChIKeyBUVBGYOEHGHWAV-UHFFFAOYSA-N
XLogP2.81
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.81
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-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide (CID 1073003) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide is Cc1c(C=O)c2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide?
The InChIKey is BUVBGYOEHGHWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-16(11-23)15-4-2-3-5-17(15)22(13)10-20(24)21-9-14-6-7-18-19(8-14)26-12-25-18/h2-8,11H,9-10,12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide has a molecular weight of 350.37 g/mol, XLogP of 2.81, 5 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-ylmethyl)-2-(3-formyl-2-methylindol-1-yl)acetamide is sourced from PubChem (CID 1073003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).