[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate

C21H18BrN3O3 — CID 55704169

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
SMILESCC(OC(=O)c1[nH]c2ccccc2c1Br)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C21H18BrN3O3/c1-14(20(26)25(13-7-12-23)15-8-3-2-4-9-15)28-21(27)19-18(22)16-10-5-6-11-17(16)24-19/h2-6,8-11,14,24H,7,13H2,1H3
InChIKeyQMPAJMTYFZYWMH-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.42
Rot. Bonds6

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate (PubChem CID 55704169) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
PubChem CID55704169
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
SMILESCC(OC(=O)c1[nH]c2ccccc2c1Br)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C21H18BrN3O3/c1-14(20(26)25(13-7-12-23)15-8-3-2-4-9-15)28-21(27)19-18(22)16-10-5-6-11-17(16)24-19/h2-6,8-11,14,24H,7,13H2,1H3
InChIKeyQMPAJMTYFZYWMH-UHFFFAOYSA-N
XLogP4.42
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17393526
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 55528324
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634660
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 43023870
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835313

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate (CID 55704169) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate is CC(OC(=O)c1[nH]c2ccccc2c1Br)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
The InChIKey is QMPAJMTYFZYWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-14(20(26)25(13-7-12-23)15-8-3-2-4-9-15)28-21(27)19-18(22)16-10-5-6-11-17(16)24-19/h2-6,8-11,14,24H,7,13H2,1H3.
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate has a molecular weight of 440.30 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 55704169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).