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

C25H25F4NO4S — CID 66967790

IUPAC2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CCCc2c1n([C@@H](C)c1ccc(C(F)(F)F)cc1)c1c(S(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C25H25F4NO4S/c1-13(24(31)32)18-5-4-6-19-20-11-17(26)12-21(35(3,33)34)23(20)30(22(18)19)14(2)15-7-9-16(10-8-15)25(27,28)29/h7-14,18H,4-6H2,1-3H3,(H,31,32)/t13?,14-,18+/m0/s1
InChIKeyXZENICYPYQMBBJ-VVPPIPSKSA-N
MW511.54 g/mol
LogP5.95
Rot. Bonds5

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

2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid (PubChem CID 66967790) has the molecular formula C25H25F4NO4S and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid
PubChem CID66967790
Molecular FormulaC25H25F4NO4S
Molecular Weight511.54 g/mol
Exact Mass511.14
IUPAC Name2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CCCc2c1n([C@@H](C)c1ccc(C(F)(F)F)cc1)c1c(S(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C25H25F4NO4S/c1-13(24(31)32)18-5-4-6-19-20-11-17(26)12-21(35(3,33)34)23(20)30(22(18)19)14(2)15-7-9-16(10-8-15)25(27,28)29/h7-14,18H,4-6H2,1-3H3,(H,31,32)/t13?,14-,18+/m0/s1
InChIKeyXZENICYPYQMBBJ-VVPPIPSKSA-N
XLogP5.95
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 52944928
[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl] acetate
CID 69091356
2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11386109
[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-oxoethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl] propanoate
CID 91191846
2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 58120307
(9-ethyl-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
CID 66967779
2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
CID 11453277
2-[(1S)-8-chloro-6-fluoro-1-[(2S)-1-(1H-indol-3-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 142699082
2-[(1R)-8-chloro-6-fluoro-1-[(2R)-1-(1H-indol-3-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 142699077
ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
CID 59746393
2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 58986245
2-cyclopropyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
CID 175668568

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid?
The IUPAC name of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid (CID 66967790) is 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid?
The canonical SMILES for 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid is CC(C(=O)O)[C@H]1CCCc2c1n([C@@H](C)c1ccc(C(F)(F)F)cc1)c1c(S(C)(=O)=O)cc(F)cc21.
What is the InChIKey of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid?
The InChIKey is XZENICYPYQMBBJ-VVPPIPSKSA-N. The full InChI is InChI=1S/C25H25F4NO4S/c1-13(24(31)32)18-5-4-6-19-20-11-17(26)12-21(35(3,33)34)23(20)30(22(18)19)14(2)15-7-9-16(10-8-15)25(27,28)29/h7-14,18H,4-6H2,1-3H3,(H,31,32)/t13?,14-,18+/m0/s1.
What are the key properties of 2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid?
2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid has a molecular weight of 511.54 g/mol, XLogP of 5.95, 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-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid is sourced from PubChem (CID 66967790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).