ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate

C22H22BrClN2O4S — CID 155377055

IUPACethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(CN2CCS(=O)(=O)CC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H22BrClN2O4S/c1-2-30-22(27)21-17(14-25-8-10-31(28,29)11-9-25)16-12-18(23)19(24)13-20(16)26(21)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3
InChIKeyMFQRJCFEUHOZSA-UHFFFAOYSA-N
MW525.85 g/mol
LogP4.45
Rot. Bonds5

About ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate

ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate (PubChem CID 155377055) has the molecular formula C22H22BrClN2O4S and a molecular weight of 525.85 g/mol. Its IUPAC name is ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate
PubChem CID155377055
Molecular FormulaC22H22BrClN2O4S
Molecular Weight525.85 g/mol
Exact Mass524.02
IUPAC Nameethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(CN2CCS(=O)(=O)CC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H22BrClN2O4S/c1-2-30-22(27)21-17(14-25-8-10-31(28,29)11-9-25)16-12-18(23)19(24)13-20(16)26(21)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3
InChIKeyMFQRJCFEUHOZSA-UHFFFAOYSA-N
XLogP4.45
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.85
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate (CID 155377055) is ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate is CCOC(=O)c1c(CN2CCS(=O)(=O)CC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate?
The InChIKey is MFQRJCFEUHOZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O4S/c1-2-30-22(27)21-17(14-25-8-10-31(28,29)11-9-25)16-12-18(23)19(24)13-20(16)26(21)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3.
What are the key properties of ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate?
ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate has a molecular weight of 525.85 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate is sourced from PubChem (CID 155377055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).