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

C22H21ClFNO4S — CID 10216985

IUPAC2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIInChI=1S/C22H21ClFNO4S/c1-30(28,29)19-11-16(24)10-18-17-4-2-3-14(9-20(26)27)21(17)25(22(18)19)12-13-5-7-15(23)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)
InChIKeyUSPFQIRXYBZUPX-UHFFFAOYSA-N
MW449.93 g/mol
LogP4.78
Rot. Bonds5

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

2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 10216985) has the molecular formula C22H21ClFNO4S and a molecular weight of 449.93 g/mol. Its IUPAC name is 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID10216985
Molecular FormulaC22H21ClFNO4S
Molecular Weight449.93 g/mol
Exact Mass449.09
IUPAC Name2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIInChI=1S/C22H21ClFNO4S/c1-30(28,29)19-11-16(24)10-18-17-4-2-3-14(9-20(26)27)21(17)25(22(18)19)12-13-5-7-15(23)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)
InChIKeyUSPFQIRXYBZUPX-UHFFFAOYSA-N
XLogP4.78
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 10216985) is 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3.
What is the InChIKey of 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is USPFQIRXYBZUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO4S/c1-30(28,29)19-11-16(24)10-18-17-4-2-3-14(9-20(26)27)21(17)25(22(18)19)12-13-5-7-15(23)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27).
What are the key properties of 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 449.93 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 10216985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).