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

C27H29ClN2O5S — CID 6480896

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C27H29ClN2O5S/c28-21-9-6-19(7-10-21)26-25(18-4-2-1-3-5-18)22-11-8-20(27(32)33)16-23(22)30(26)17-24(31)29-12-14-36(34,35)15-13-29/h6-11,16,18H,1-5,12-15,17H2,(H,32,33)
InChIKeyKBRMMPNHNZOTJS-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.96
Rot. Bonds5

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

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 6480896) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid
PubChem CID6480896
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C27H29ClN2O5S/c28-21-9-6-19(7-10-21)26-25(18-4-2-1-3-5-18)22-11-8-20(27(32)33)16-23(22)30(26)17-24(31)29-12-14-36(34,35)15-13-29/h6-11,16,18H,1-5,12-15,17H2,(H,32,33)
InChIKeyKBRMMPNHNZOTJS-UHFFFAOYSA-N
XLogP4.96
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid (CID 6480896) is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is KBRMMPNHNZOTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c28-21-9-6-19(7-10-21)26-25(18-4-2-1-3-5-18)22-11-8-20(27(32)33)16-23(22)30(26)17-24(31)29-12-14-36(34,35)15-13-29/h6-11,16,18H,1-5,12-15,17H2,(H,32,33).
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid?
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 529.06 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 6480896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).