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

C24H26FNO6S2 — CID 52945002

IUPAC2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(S(C)(=O)=O)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C24H26FNO6S2/c1-14(15-7-9-18(10-8-15)33(2,29)30)26-23-16(11-22(27)28)5-4-6-19(23)20-12-17(25)13-21(24(20)26)34(3,31)32/h7-10,12-14,16H,4-6,11H2,1-3H3,(H,27,28)/t14-,16+/m0/s1
InChIKeyPTDPPPFHKGSTHD-GOEBONIOSA-N
MW507.61 g/mol
LogP4.09
Rot. Bonds6

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

2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 52945002) has the molecular formula C24H26FNO6S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID52945002
Molecular FormulaC24H26FNO6S2
Molecular Weight507.61 g/mol
Exact Mass507.12
IUPAC Name2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(S(C)(=O)=O)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C24H26FNO6S2/c1-14(15-7-9-18(10-8-15)33(2,29)30)26-23-16(11-22(27)28)5-4-6-19(23)20-12-17(25)13-21(24(20)26)34(3,31)32/h7-10,12-14,16H,4-6,11H2,1-3H3,(H,27,28)/t14-,16+/m0/s1
InChIKeyPTDPPPFHKGSTHD-GOEBONIOSA-N
XLogP4.09
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 52945002) is 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is C[C@@H](c1ccc(S(C)(=O)=O)cc1)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-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is PTDPPPFHKGSTHD-GOEBONIOSA-N. The full InChI is InChI=1S/C24H26FNO6S2/c1-14(15-7-9-18(10-8-15)33(2,29)30)26-23-16(11-22(27)28)5-4-6-19(23)20-12-17(25)13-21(24(20)26)34(3,31)32/h7-10,12-14,16H,4-6,11H2,1-3H3,(H,27,28)/t14-,16+/m0/s1.
What are the key properties of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 507.61 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 52945002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).