2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C23H22ClF2NO4S — CID 11386109

IUPAC2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c3c(n([C@@H](CF)c4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
InChIInChI=1S/C23H22ClF2NO4S/c1-32(30,31)20-11-16(26)10-18-17-4-2-3-14(9-21(28)29)22(17)27(23(18)20)19(12-25)13-5-7-15(24)8-6-13/h5-8,10-11,14,19H,2-4,9,12H2,1H3,(H,28,29)/t14-,19+/m1/s1
InChIKeyTYICFEDVTALVHL-KUHUBIRLSA-N
MW481.95 g/mol
LogP5.29
Rot. Bonds6

About 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 11386109) has the molecular formula C23H22ClF2NO4S and a molecular weight of 481.95 g/mol. Its IUPAC name is 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID11386109
Molecular FormulaC23H22ClF2NO4S
Molecular Weight481.95 g/mol
Exact Mass481.09
IUPAC Name2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c3c(n([C@@H](CF)c4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
InChIInChI=1S/C23H22ClF2NO4S/c1-32(30,31)20-11-16(26)10-18-17-4-2-3-14(9-21(28)29)22(17)27(23(18)20)19(12-25)13-5-7-15(24)8-6-13/h5-8,10-11,14,19H,2-4,9,12H2,1H3,(H,28,29)/t14-,19+/m1/s1
InChIKeyTYICFEDVTALVHL-KUHUBIRLSA-N
XLogP5.29
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 11386109) is 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CS(=O)(=O)c1cc(F)cc2c3c(n([C@@H](CF)c4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3.
What is the InChIKey of 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is TYICFEDVTALVHL-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H22ClF2NO4S/c1-32(30,31)20-11-16(26)10-18-17-4-2-3-14(9-21(28)29)22(17)27(23(18)20)19(12-25)13-5-7-15(24)8-6-13/h5-8,10-11,14,19H,2-4,9,12H2,1H3,(H,28,29)/t14-,19+/m1/s1.
What are the key properties of 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 481.95 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 11386109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).