ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate

C25H24BrN3O4S — CID 4669392

IUPACethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate
SMILESC=CCCc1ccc(C#N)c(SCc2c(C(=O)OCC)c3cc(OC(C)=O)c(Br)cc3n2C)n1
InChIInChI=1S/C25H24BrN3O4S/c1-5-7-8-17-10-9-16(13-27)24(28-17)34-14-21-23(25(31)32-6-2)18-11-22(33-15(3)30)19(26)12-20(18)29(21)4/h5,9-12H,1,6-8,14H2,2-4H3
InChIKeyWTCPGENTHGBTOT-UHFFFAOYSA-N
MW542.46 g/mol
LogP5.72
Rot. Bonds9

About ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate

ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate (PubChem CID 4669392) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate
PubChem CID4669392
Molecular FormulaC25H24BrN3O4S
Molecular Weight542.46 g/mol
Exact Mass541.07
IUPAC Nameethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate
SMILESC=CCCc1ccc(C#N)c(SCc2c(C(=O)OCC)c3cc(OC(C)=O)c(Br)cc3n2C)n1
InChIInChI=1S/C25H24BrN3O4S/c1-5-7-8-17-10-9-16(13-27)24(28-17)34-14-21-23(25(31)32-6-2)18-11-22(33-15(3)30)19(26)12-20(18)29(21)4/h5,9-12H,1,6-8,14H2,2-4H3
InChIKeyWTCPGENTHGBTOT-UHFFFAOYSA-N
XLogP5.72
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate (CID 4669392) is ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate is C=CCCc1ccc(C#N)c(SCc2c(C(=O)OCC)c3cc(OC(C)=O)c(Br)cc3n2C)n1.
What is the InChIKey of ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate?
The InChIKey is WTCPGENTHGBTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-5-7-8-17-10-9-16(13-27)24(28-17)34-14-21-23(25(31)32-6-2)18-11-22(33-15(3)30)19(26)12-20(18)29(21)4/h5,9-12H,1,6-8,14H2,2-4H3.
What are the key properties of ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate?
ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate has a molecular weight of 542.46 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-6-bromo-2-[(6-but-3-enyl-3-cyano-2-pyridinyl)sulfanylmethyl]-1-methylindole-3-carboxylate is sourced from PubChem (CID 4669392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).