ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate

C21H22BrN3O2S — CID 23244768

IUPACethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1CC/N=C(/Nc1ccccc1)SC
InChIInChI=1S/C21H22BrN3O2S/c1-3-27-20(26)19-16(17-13-14(22)9-10-18(17)25-19)11-12-23-21(28-2)24-15-7-5-4-6-8-15/h4-10,13,25H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyAMZMOXJTKYDWJW-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.48
Rot. Bonds6

About ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate

ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate (PubChem CID 23244768) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate
PubChem CID23244768
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Nameethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1CC/N=C(/Nc1ccccc1)SC
InChIInChI=1S/C21H22BrN3O2S/c1-3-27-20(26)19-16(17-13-14(22)9-10-18(17)25-19)11-12-23-21(28-2)24-15-7-5-4-6-8-15/h4-10,13,25H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyAMZMOXJTKYDWJW-UHFFFAOYSA-N
XLogP5.48
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate (CID 23244768) is ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1CC/N=C(/Nc1ccccc1)SC.
What is the InChIKey of ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate?
The InChIKey is AMZMOXJTKYDWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-3-27-20(26)19-16(17-13-14(22)9-10-18(17)25-19)11-12-23-21(28-2)24-15-7-5-4-6-8-15/h4-10,13,25H,3,11-12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate?
ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate has a molecular weight of 460.40 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 23244768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).