N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide

C22H22N2O4 — CID 1091533

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
SMILESCC(C)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C22H22N2O4/c1-14(2)22(26)17-11-24(18-6-4-3-5-16(17)18)12-21(25)23-10-15-7-8-19-20(9-15)28-13-27-19/h3-9,11,14H,10,12-13H2,1-2H3,(H,23,25)
InChIKeyKKMUINODYKZSRV-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.53
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide (PubChem CID 1091533) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
PubChem CID1091533
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
SMILESCC(C)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C22H22N2O4/c1-14(2)22(26)17-11-24(18-6-4-3-5-16(17)18)12-21(25)23-10-15-7-8-19-20(9-15)28-13-27-19/h3-9,11,14H,10,12-13H2,1-2H3,(H,23,25)
InChIKeyKKMUINODYKZSRV-UHFFFAOYSA-N
XLogP3.53
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide (CID 1091533) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide is CC(C)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide?
The InChIKey is KKMUINODYKZSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14(2)22(26)17-11-24(18-6-4-3-5-16(17)18)12-21(25)23-10-15-7-8-19-20(9-15)28-13-27-19/h3-9,11,14H,10,12-13H2,1-2H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.53, 6 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-(2-methylpropanoyl)indol-1-yl]acetamide is sourced from PubChem (CID 1091533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).