ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate

C18H21BrN2O3S — CID 171614509

IUPACethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2c[nH]c3ccc(Br)cc23)CCSCC1
InChIInChI=1S/C18H21BrN2O3S/c1-2-24-17(23)18(5-7-25-8-6-18)21-16(22)9-12-11-20-15-4-3-13(19)10-14(12)15/h3-4,10-11,20H,2,5-9H2,1H3,(H,21,22)
InChIKeyMVIJIDHRLUQQQN-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.42
Rot. Bonds5

About ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate

ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate (PubChem CID 171614509) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate
PubChem CID171614509
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Nameethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2c[nH]c3ccc(Br)cc23)CCSCC1
InChIInChI=1S/C18H21BrN2O3S/c1-2-24-17(23)18(5-7-25-8-6-18)21-16(22)9-12-11-20-15-4-3-13(19)10-14(12)15/h3-4,10-11,20H,2,5-9H2,1H3,(H,21,22)
InChIKeyMVIJIDHRLUQQQN-UHFFFAOYSA-N
XLogP3.42
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54890590
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CID 90842063
N-(4-bromophenyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
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N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
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N-[3-[4-(3-aminopropoxy)butoxy]propyl]-2-(5-bromo-1H-indol-3-yl)acetamide
CID 20642760
ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
CID 54890596
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
ethyl 4-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 113209618
N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methyl-1H-indol-3-yl)propanamide
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CID 123462325
N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline
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2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate
CID 167604339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate?
The IUPAC name of ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate (CID 171614509) is ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate?
The canonical SMILES for ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate is CCOC(=O)C1(NC(=O)Cc2c[nH]c3ccc(Br)cc23)CCSCC1.
What is the InChIKey of ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate?
The InChIKey is MVIJIDHRLUQQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-2-24-17(23)18(5-7-25-8-6-18)21-16(22)9-12-11-20-15-4-3-13(19)10-14(12)15/h3-4,10-11,20H,2,5-9H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate?
ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate has a molecular weight of 425.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]thiane-4-carboxylate is sourced from PubChem (CID 171614509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).