2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide

C20H19N3O4 — CID 2965171

IUPAC2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-12(24)22-17(8-13-10-21-16-5-3-2-4-15(13)16)20(25)23-14-6-7-18-19(9-14)27-11-26-18/h2-7,9-10,17,21H,8,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyKFBUEHXCGLWSPZ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.58
Rot. Bonds5

About 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide

2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide (PubChem CID 2965171) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide
PubChem CID2965171
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-12(24)22-17(8-13-10-21-16-5-3-2-4-15(13)16)20(25)23-14-6-7-18-19(9-14)27-11-26-18/h2-7,9-10,17,21H,8,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyKFBUEHXCGLWSPZ-UHFFFAOYSA-N
XLogP2.58
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide (CID 2965171) is 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is KFBUEHXCGLWSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12(24)22-17(8-13-10-21-16-5-3-2-4-15(13)16)20(25)23-14-6-7-18-19(9-14)27-11-26-18/h2-7,9-10,17,21H,8,11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide?
2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 365.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 2965171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).