N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide

C20H18N2O4 — CID 84556439

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide
SMILESO=C(CCC(=O)n1ccc2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O4/c23-19(21-12-14-5-6-17-18(11-14)26-13-25-17)7-8-20(24)22-10-9-15-3-1-2-4-16(15)22/h1-6,9-11H,7-8,12-13H2,(H,21,23)
InChIKeyDMLGJRQSGXQBRC-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.11
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide (PubChem CID 84556439) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide
PubChem CID84556439
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide
SMILESO=C(CCC(=O)n1ccc2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O4/c23-19(21-12-14-5-6-17-18(11-14)26-13-25-17)7-8-20(24)22-10-9-15-3-1-2-4-16(15)22/h1-6,9-11H,7-8,12-13H2,(H,21,23)
InChIKeyDMLGJRQSGXQBRC-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
2-(1,3-benzodioxol-5-ylmethylamino)-N-naphthalen-1-ylacetamide
CID 43816753
N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-5-yl)propanamide
CID 71840842
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanamide
CID 7353824
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324360
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9314637
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide (CID 84556439) is N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide is O=C(CCC(=O)n1ccc2ccccc21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide?
The InChIKey is DMLGJRQSGXQBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-19(21-12-14-5-6-17-18(11-14)26-13-25-17)7-8-20(24)22-10-9-15-3-1-2-4-16(15)22/h1-6,9-11H,7-8,12-13H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-indol-1-yl-4-oxobutanamide has a molecular weight of 350.37 g/mol, XLogP of 3.11, 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)-4-indol-1-yl-4-oxobutanamide is sourced from PubChem (CID 84556439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).