6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide

C21H20BrN3O4 — CID 46566572

IUPAC6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C21H20BrN3O4/c1-2-25(21(27)17-9-13-3-4-14(22)10-16(13)24-17)12-20(26)23-15-5-6-18-19(11-15)29-8-7-28-18/h3-6,9-11,24H,2,7-8,12H2,1H3,(H,23,26)
InChIKeyYTFDGJHUJOSQIY-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.80
Rot. Bonds5

About 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide

6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide (PubChem CID 46566572) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide
PubChem CID46566572
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C21H20BrN3O4/c1-2-25(21(27)17-9-13-3-4-14(22)10-16(13)24-17)12-20(26)23-15-5-6-18-19(11-15)29-8-7-28-18/h3-6,9-11,24H,2,7-8,12H2,1H3,(H,23,26)
InChIKeyYTFDGJHUJOSQIY-UHFFFAOYSA-N
XLogP3.80
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
CID 27833658
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119179461
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55755078
2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46603928
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 46555009
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
CID 119267292
2,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylthiophene-3-carboxamide
CID 27833583
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide?
The IUPAC name of 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide (CID 46566572) is 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2ccc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide?
The InChIKey is YTFDGJHUJOSQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-2-25(21(27)17-9-13-3-4-14(22)10-16(13)24-17)12-20(26)23-15-5-6-18-19(11-15)29-8-7-28-18/h3-6,9-11,24H,2,7-8,12H2,1H3,(H,23,26).
What are the key properties of 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide?
6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide has a molecular weight of 458.31 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 46566572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).