2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C24H29FNO4P3S — CID 58120307

IUPAC2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(C(P)(P)P)cc1)n1c2c(c3cc(F)cc(CS(=O)O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C24H29FNO4P3S/c1-13(14-5-7-17(8-6-14)24(31,32)33)26-22-15(10-21(27)28)3-2-4-19(22)20-11-18(25)9-16(23(20)26)12-34(29)30/h5-9,11,13,15H,2-4,10,12,31-33H2,1H3,(H,27,28)(H,29,30)/t13-,15+/m0/s1
InChIKeyUVXMCKYUDMXQLL-DZGCQCFKSA-N
MW539.49 g/mol
LogP5.74
Rot. Bonds7

About 2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 58120307) has the molecular formula C24H29FNO4P3S and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID58120307
Molecular FormulaC24H29FNO4P3S
Molecular Weight539.49 g/mol
Exact Mass539.10
IUPAC Name2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(C(P)(P)P)cc1)n1c2c(c3cc(F)cc(CS(=O)O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C24H29FNO4P3S/c1-13(14-5-7-17(8-6-14)24(31,32)33)26-22-15(10-21(27)28)3-2-4-19(22)20-11-18(25)9-16(23(20)26)12-34(29)30/h5-9,11,13,15H,2-4,10,12,31-33H2,1H3,(H,27,28)(H,29,30)/t13-,15+/m0/s1
InChIKeyUVXMCKYUDMXQLL-DZGCQCFKSA-N
XLogP5.74
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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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
2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11386109
2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid
CID 66967790
2-[6,8-difluoro-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372514
ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
CID 57082654
2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11581192
2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372497
2-[(1S)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 6604920
[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl] acetate
CID 69091356
2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 68709637
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-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 11597689

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 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) is 2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is C[C@@H](c1ccc(C(P)(P)P)cc1)n1c2c(c3cc(F)cc(CS(=O)O)c31)CCC[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is UVXMCKYUDMXQLL-DZGCQCFKSA-N. The full InChI is InChI=1S/C24H29FNO4P3S/c1-13(14-5-7-17(8-6-14)24(31,32)33)26-22-15(10-21(27)28)3-2-4-19(22)20-11-18(25)9-16(23(20)26)12-34(29)30/h5-9,11,13,15H,2-4,10,12,31-33H2,1H3,(H,27,28)(H,29,30)/t13-,15+/m0/s1.
What are the key properties of 2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 539.49 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 58120307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).