3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid

C26H28N2O5S — CID 11317606

IUPAC3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(C1CCCC1)c(-c1ccccc1)n2CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H28N2O5S/c29-23(27-12-14-34(32,33)15-13-27)17-28-22-11-10-20(26(30)31)16-21(22)24(18-6-4-5-7-18)25(28)19-8-2-1-3-9-19/h1-3,8-11,16,18H,4-7,12-15,17H2,(H,30,31)
InChIKeyDDHSBEXMWSBQHS-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.92
Rot. Bonds5

About 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid

3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid (PubChem CID 11317606) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid
PubChem CID11317606
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(C1CCCC1)c(-c1ccccc1)n2CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H28N2O5S/c29-23(27-12-14-34(32,33)15-13-27)17-28-22-11-10-20(26(30)31)16-21(22)24(18-6-4-5-7-18)25(28)19-8-2-1-3-9-19/h1-3,8-11,16,18H,4-7,12-15,17H2,(H,30,31)
InChIKeyDDHSBEXMWSBQHS-UHFFFAOYSA-N
XLogP3.92
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid?
The IUPAC name of 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid (CID 11317606) is 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid.
What is the SMILES notation for 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid?
The canonical SMILES for 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)c(C1CCCC1)c(-c1ccccc1)n2CC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid?
The InChIKey is DDHSBEXMWSBQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c29-23(27-12-14-34(32,33)15-13-27)17-28-22-11-10-20(26(30)31)16-21(22)24(18-6-4-5-7-18)25(28)19-8-2-1-3-9-19/h1-3,8-11,16,18H,4-7,12-15,17H2,(H,30,31).
What are the key properties of 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid?
3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid is sourced from PubChem (CID 11317606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).