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

C23H24FNO4S — CID 52941281

IUPAC2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccccc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C23H24FNO4S/c1-14(15-7-4-3-5-8-15)25-22-16(11-21(26)27)9-6-10-18(22)19-12-17(24)13-20(23(19)25)30(2,28)29/h3-5,7-8,12-14,16H,6,9-11H2,1-2H3,(H,26,27)/t14-,16+/m0/s1
InChIKeyAIULETPMIOZKLN-GOEBONIOSA-N
MW429.51 g/mol
LogP4.69
Rot. Bonds5

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

2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 52941281) has the molecular formula C23H24FNO4S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID52941281
Molecular FormulaC23H24FNO4S
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccccc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C23H24FNO4S/c1-14(15-7-4-3-5-8-15)25-22-16(11-21(26)27)9-6-10-18(22)19-12-17(24)13-20(23(19)25)30(2,28)29/h3-5,7-8,12-14,16H,6,9-11H2,1-2H3,(H,26,27)/t14-,16+/m0/s1
InChIKeyAIULETPMIOZKLN-GOEBONIOSA-N
XLogP4.69
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 52941281) is 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is C[C@@H](c1ccccc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is AIULETPMIOZKLN-GOEBONIOSA-N. The full InChI is InChI=1S/C23H24FNO4S/c1-14(15-7-4-3-5-8-15)25-22-16(11-21(26)27)9-6-10-18(22)19-12-17(24)13-20(23(19)25)30(2,28)29/h3-5,7-8,12-14,16H,6,9-11H2,1-2H3,(H,26,27)/t14-,16+/m0/s1.
What are the key properties of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 429.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 52941281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).