ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate

C26H22BrN5O4S — CID 174472489

IUPACethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2OC)n(C)c2cc(Br)c(O)c(Cn3cnc(C#N)c3C#N)c12
InChIInChI=1S/C26H22BrN5O4S/c1-4-36-26(34)24-20(13-37-22-8-6-5-7-21(22)35-3)31(2)18-9-16(27)25(33)15(23(18)24)12-32-14-30-17(10-28)19(32)11-29/h5-9,14,33H,4,12-13H2,1-3H3
InChIKeyDXRFQXMTMWBXCC-UHFFFAOYSA-N
MW580.46 g/mol
LogP5.11
Rot. Bonds8

About ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate

ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate (PubChem CID 174472489) has the molecular formula C26H22BrN5O4S and a molecular weight of 580.46 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate
PubChem CID174472489
Molecular FormulaC26H22BrN5O4S
Molecular Weight580.46 g/mol
Exact Mass579.06
IUPAC Nameethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2OC)n(C)c2cc(Br)c(O)c(Cn3cnc(C#N)c3C#N)c12
InChIInChI=1S/C26H22BrN5O4S/c1-4-36-26(34)24-20(13-37-22-8-6-5-7-21(22)35-3)31(2)18-9-16(27)25(33)15(23(18)24)12-32-14-30-17(10-28)19(32)11-29/h5-9,14,33H,4,12-13H2,1-3H3
InChIKeyDXRFQXMTMWBXCC-UHFFFAOYSA-N
XLogP5.11
TPSA126.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate (CID 174472489) is ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate is CCOC(=O)c1c(CSc2ccccc2OC)n(C)c2cc(Br)c(O)c(Cn3cnc(C#N)c3C#N)c12.
What is the InChIKey of ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate?
The InChIKey is DXRFQXMTMWBXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O4S/c1-4-36-26(34)24-20(13-37-22-8-6-5-7-21(22)35-3)31(2)18-9-16(27)25(33)15(23(18)24)12-32-14-30-17(10-28)19(32)11-29/h5-9,14,33H,4,12-13H2,1-3H3.
What are the key properties of ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate?
ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate has a molecular weight of 580.46 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate is sourced from PubChem (CID 174472489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).