ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate

C17H20Br2N2O3 — CID 3715613

IUPACethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate
SMILESCCCCC(Br)C(=O)Nc1c(C(=O)OCC)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H20Br2N2O3/c1-3-5-6-12(19)16(22)21-14-11-9-10(18)7-8-13(11)20-15(14)17(23)24-4-2/h7-9,12,20H,3-6H2,1-2H3,(H,21,22)
InChIKeyQQUTWBKAWUMXEI-UHFFFAOYSA-N
MW460.17 g/mol
LogP5.00
Rot. Bonds7

About ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate

ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate (PubChem CID 3715613) has the molecular formula C17H20Br2N2O3 and a molecular weight of 460.17 g/mol. Its IUPAC name is ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate
PubChem CID3715613
Molecular FormulaC17H20Br2N2O3
Molecular Weight460.17 g/mol
Exact Mass457.98
IUPAC Nameethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate
SMILESCCCCC(Br)C(=O)Nc1c(C(=O)OCC)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H20Br2N2O3/c1-3-5-6-12(19)16(22)21-14-11-9-10(18)7-8-13(11)20-15(14)17(23)24-4-2/h7-9,12,20H,3-6H2,1-2H3,(H,21,22)
InChIKeyQQUTWBKAWUMXEI-UHFFFAOYSA-N
XLogP5.00
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.17
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3435433
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
ethyl 3-benzamido-5-methyl-1H-indole-2-carboxylate
CID 100981715
[2-[(2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 3714986
ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4301589
ethyl 3-[[(2S)-2-phenoxypropanoyl]amino]-1H-indole-2-carboxylate
CID 2157344
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
CID 162645750
ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate
CID 146459885
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate (CID 3715613) is ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate is CCCCC(Br)C(=O)Nc1c(C(=O)OCC)[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate?
The InChIKey is QQUTWBKAWUMXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O3/c1-3-5-6-12(19)16(22)21-14-11-9-10(18)7-8-13(11)20-15(14)17(23)24-4-2/h7-9,12,20H,3-6H2,1-2H3,(H,21,22).
What are the key properties of ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate?
ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate has a molecular weight of 460.17 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate is sourced from PubChem (CID 3715613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).