N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide

C25H21ClN2O3 — CID 132819642

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H21ClN2O3/c26-20-8-5-17(6-9-20)12-25(29)28(14-18-7-10-23-24(11-18)31-16-30-23)15-19-13-27-22-4-2-1-3-21(19)22/h1-11,13,27H,12,14-16H2
InChIKeyAGCDSYGCXXEVMN-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.32
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide (PubChem CID 132819642) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
PubChem CID132819642
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H21ClN2O3/c26-20-8-5-17(6-9-20)12-25(29)28(14-18-7-10-23-24(11-18)31-16-30-23)15-19-13-27-22-4-2-1-3-21(19)22/h1-11,13,27H,12,14-16H2
InChIKeyAGCDSYGCXXEVMN-UHFFFAOYSA-N
XLogP5.32
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 139216201
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
CID 42725646
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725647
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725456
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 53494673
3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 42794151
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8774768
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109022588
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 42725465

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide (CID 132819642) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide is O=C(Cc1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide?
The InChIKey is AGCDSYGCXXEVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-20-8-5-17(6-9-20)12-25(29)28(14-18-7-10-23-24(11-18)31-16-30-23)15-19-13-27-22-4-2-1-3-21(19)22/h1-11,13,27H,12,14-16H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide has a molecular weight of 432.91 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide is sourced from PubChem (CID 132819642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).