1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide

C18H13FN2O4 — CID 113212489

IUPAC1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide
SMILESCC(=O)n1cc(C(=O)Nc2ccc3c(c2)OCO3)c2cc(F)ccc21
InChIInChI=1S/C18H13FN2O4/c1-10(22)21-8-14(13-6-11(19)2-4-15(13)21)18(23)20-12-3-5-16-17(7-12)25-9-24-16/h2-8H,9H2,1H3,(H,20,23)
InChIKeyPQINLHCWOYUWEF-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.42
Rot. Bonds2

About 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide

1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide (PubChem CID 113212489) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide
PubChem CID113212489
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide
SMILESCC(=O)n1cc(C(=O)Nc2ccc3c(c2)OCO3)c2cc(F)ccc21
InChIInChI=1S/C18H13FN2O4/c1-10(22)21-8-14(13-6-11(19)2-4-15(13)21)18(23)20-12-3-5-16-17(7-12)25-9-24-16/h2-8H,9H2,1H3,(H,20,23)
InChIKeyPQINLHCWOYUWEF-UHFFFAOYSA-N
XLogP3.42
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Elraglusib
CID 44582816
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 5304336
3-[4-(4-Benzo[1,3]dioxol-5-yl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
CID 9823464
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide
CID 6866216
7-(1,3-benzodioxol-5-yl)-3-ethyl-6H-pyrrolo[3,2-f]quinolin-9-one
CID 145957787
Methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705
N-(4-Methoxy-phenyl)-2-(3-propionyl-indol-1-yl)-acetamide
CID 955258
2-(3-Cyclopropanecarbonyl-indol-1-yl)-N-(3-methoxy-phenyl)-acetamide
CID 965857
2-(3-Acetyl-indol-1-yl)-N-(4-methoxy-phenyl)-acetamide
CID 1088565
N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117369
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
2-(6-fluoro-1H-indol-3-yl)-N-(3-methoxyphenyl)-2-oxoacetamide
CID 16762234

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide?
The IUPAC name of 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide (CID 113212489) is 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide.
What is the SMILES notation for 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide?
The canonical SMILES for 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide is CC(=O)n1cc(C(=O)Nc2ccc3c(c2)OCO3)c2cc(F)ccc21.
What is the InChIKey of 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide?
The InChIKey is PQINLHCWOYUWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4/c1-10(22)21-8-14(13-6-11(19)2-4-15(13)21)18(23)20-12-3-5-16-17(7-12)25-9-24-16/h2-8H,9H2,1H3,(H,20,23).
What are the key properties of 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide?
1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide has a molecular weight of 340.31 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(1,3-benzodioxol-5-yl)-5-fluoroindole-3-carboxamide is sourced from PubChem (CID 113212489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).