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

C20H18BrClN2O4S — CID 155377404

IUPAC5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCS(=O)(=O)CC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C20H18BrClN2O4S/c21-16-10-14-15(12-23-6-8-29(27,28)9-7-23)19(20(25)26)24(18(14)11-17(16)22)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,25,26)
InChIKeyFPYSBAXRBDTIGO-UHFFFAOYSA-N
MW497.80 g/mol
LogP3.97
Rot. Bonds4

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

5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid (PubChem CID 155377404) has the molecular formula C20H18BrClN2O4S and a molecular weight of 497.80 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid
PubChem CID155377404
Molecular FormulaC20H18BrClN2O4S
Molecular Weight497.80 g/mol
Exact Mass495.99
IUPAC Name5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCS(=O)(=O)CC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C20H18BrClN2O4S/c21-16-10-14-15(12-23-6-8-29(27,28)9-7-23)19(20(25)26)24(18(14)11-17(16)22)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,25,26)
InChIKeyFPYSBAXRBDTIGO-UHFFFAOYSA-N
XLogP3.97
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid
CID 23510153
1-Benzyl-3-(3-bromo-phenylsulfanyl)-6-chloro-1H-indole-2-carboxylic acid
CID 66765609
5-Bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid
CID 155367260
5-Bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylic acid
CID 155367269
5-Bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid
CID 155367282
5-Bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid
CID 155367323
3-(Azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid
CID 155367654
5-Bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid
CID 155367688
Ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate
CID 155376983
Ethyl 5-bromo-6-chloro-3-(morpholin-4-ylmethyl)-1-phenylindole-2-carboxylate
CID 155376996
Ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate
CID 155377054
Ethyl 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylate
CID 155377055

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid?
The IUPAC name of 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid (CID 155377404) is 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid is O=C(O)c1c(CN2CCS(=O)(=O)CC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid?
The InChIKey is FPYSBAXRBDTIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O4S/c21-16-10-14-15(12-23-6-8-29(27,28)9-7-23)19(20(25)26)24(18(14)11-17(16)22)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,25,26).
What are the key properties of 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid?
5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid has a molecular weight of 497.80 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid is sourced from PubChem (CID 155377404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).