3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C27H30N2O5S — CID 6480888

IUPAC3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C27H30N2O5S/c30-24(28-13-15-35(33,34)16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
InChIKeyOQGKJZJBMWKVHH-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.31
Rot. Bonds5

About 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 6480888) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID6480888
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C27H30N2O5S/c30-24(28-13-15-35(33,34)16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
InChIKeyOQGKJZJBMWKVHH-UHFFFAOYSA-N
XLogP4.31
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 6480888) is 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is OQGKJZJBMWKVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c30-24(28-13-15-35(33,34)16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32).
What are the key properties of 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 494.61 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 6480888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).