N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide

C25H28FN3O4 — CID 155543999

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide
SMILESCc1c(CCN2CCOCC2)c2cc(F)ccc2n1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H28FN3O4/c1-17-20(6-7-28-8-10-31-11-9-28)21-13-19(26)3-4-22(21)29(17)15-25(30)27-14-18-2-5-23-24(12-18)33-16-32-23/h2-5,12-13H,6-11,14-16H2,1H3,(H,27,30)
InChIKeyKLCPOIODNVFWGG-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.01
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide (PubChem CID 155543999) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide
PubChem CID155543999
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide
SMILESCc1c(CCN2CCOCC2)c2cc(F)ccc2n1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H28FN3O4/c1-17-20(6-7-28-8-10-31-11-9-28)21-13-19(26)3-4-22(21)29(17)15-25(30)27-14-18-2-5-23-24(12-18)33-16-32-23/h2-5,12-13H,6-11,14-16H2,1H3,(H,27,30)
InChIKeyKLCPOIODNVFWGG-UHFFFAOYSA-N
XLogP3.01
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 53155597
N-(1,3-benzodioxol-5-ylmethyl)-2-[cyclopentyl(2-morpholin-4-ylethyl)amino]acetamide
CID 71906407
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-difluoroanilino)acetamide
CID 108998869
N-[2-(1,3-benzodioxol-5-yl)ethyl]morpholine-4-carboxamide
CID 34673472
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601445
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-ylethanamine
CID 4719981
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 112513932
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51114930
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390491
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891461
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide (CID 155543999) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide is Cc1c(CCN2CCOCC2)c2cc(F)ccc2n1CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide?
The InChIKey is KLCPOIODNVFWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-17-20(6-7-28-8-10-31-11-9-28)21-13-19(26)3-4-22(21)29(17)15-25(30)27-14-18-2-5-23-24(12-18)33-16-32-23/h2-5,12-13H,6-11,14-16H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide has a molecular weight of 453.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-fluoro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]acetamide is sourced from PubChem (CID 155543999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).