N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide

C18H15BrN2O4 — CID 112537481

IUPACN-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)N(C(=O)c1ccc2c(c1)OCO2)c1cc(Br)cc2c1NCC2
InChIInChI=1S/C18H15BrN2O4/c1-10(22)21(14-8-13(19)6-11-4-5-20-17(11)14)18(23)12-2-3-15-16(7-12)25-9-24-15/h2-3,6-8,20H,4-5,9H2,1H3
InChIKeyYZANPPSHOJGXBV-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.34
Rot. Bonds2

About N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide

N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 112537481) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID112537481
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC NameN-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)N(C(=O)c1ccc2c(c1)OCO2)c1cc(Br)cc2c1NCC2
InChIInChI=1S/C18H15BrN2O4/c1-10(22)21(14-8-13(19)6-11-4-5-20-17(11)14)18(23)12-2-3-15-16(7-12)25-9-24-15/h2-3,6-8,20H,4-5,9H2,1H3
InChIKeyYZANPPSHOJGXBV-UHFFFAOYSA-N
XLogP3.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-2-(2-methylphenyl)acetamide
CID 112537452
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
N-(2,3-dihydro-1H-indol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 63252648
N-methyl-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 12641855
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 55579436
N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 95625359
N-(1-ethylsulfonylpropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 56805506
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
1-(7-bromo-2,3-dihydro-1H-indol-5-yl)ethanone
CID 84701796
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide (CID 112537481) is N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide is CC(=O)N(C(=O)c1ccc2c(c1)OCO2)c1cc(Br)cc2c1NCC2.
What is the InChIKey of N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is YZANPPSHOJGXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-10(22)21(14-8-13(19)6-11-4-5-20-17(11)14)18(23)12-2-3-15-16(7-12)25-9-24-15/h2-3,6-8,20H,4-5,9H2,1H3.
What are the key properties of N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide?
N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 403.23 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 112537481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).