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

C20H20N2O3 — CID 4875581

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O3/c23-20(22-11-14-8-9-18-19(10-14)25-13-24-18)7-3-4-15-12-21-17-6-2-1-5-16(15)17/h1-2,5-6,8-10,12,21H,3-4,7,11,13H2,(H,22,23)
InChIKeyTYQLLUAATDLSNH-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.54
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide (PubChem CID 4875581) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
PubChem CID4875581
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O3/c23-20(22-11-14-8-9-18-19(10-14)25-13-24-18)7-3-4-15-12-21-17-6-2-1-5-16(15)17/h1-2,5-6,8-10,12,21H,3-4,7,11,13H2,(H,22,23)
InChIKeyTYQLLUAATDLSNH-UHFFFAOYSA-N
XLogP3.54
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide (CID 4875581) is N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide is O=C(CCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide?
The InChIKey is TYQLLUAATDLSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-20(22-11-14-8-9-18-19(10-14)25-13-24-18)7-3-4-15-12-21-17-6-2-1-5-16(15)17/h1-2,5-6,8-10,12,21H,3-4,7,11,13H2,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide has a molecular weight of 336.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 4875581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).