2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C21H19F2NO2 — CID 11581192

IUPAC2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCc2c1n(Cc1ccccc1)c1c(F)cc(F)cc21
InChIInChI=1S/C21H19F2NO2/c22-15-10-17-16-8-4-7-14(9-19(25)26)20(16)24(21(17)18(23)11-15)12-13-5-2-1-3-6-13/h1-3,5-6,10-11,14H,4,7-9,12H2,(H,25,26)/t14-/m1/s1
InChIKeyIYYSKOGERCKCCO-CQSZACIVSA-N
MW355.38 g/mol
LogP4.86
Rot. Bonds4

About 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 11581192) has the molecular formula C21H19F2NO2 and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID11581192
Molecular FormulaC21H19F2NO2
Molecular Weight355.38 g/mol
Exact Mass355.14
IUPAC Name2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCc2c1n(Cc1ccccc1)c1c(F)cc(F)cc21
InChIInChI=1S/C21H19F2NO2/c22-15-10-17-16-8-4-7-14(9-19(25)26)20(16)24(21(17)18(23)11-15)12-13-5-2-1-3-6-13/h1-3,5-6,10-11,14H,4,7-9,12H2,(H,25,26)/t14-/m1/s1
InChIKeyIYYSKOGERCKCCO-CQSZACIVSA-N
XLogP4.86
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6,8-difluoro-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372514
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
2-[(1R)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
CID 86295145
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
CID 71132193
2-[(1R)-9-benzyl-6-methoxy-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11674685
2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372507
9-[(3-carboxyphenyl)methyl]-8-ethyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 162426312
2-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84790871
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-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 52944928
methyl 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 50853310

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 11581192) is 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is O=C(O)C[C@H]1CCCc2c1n(Cc1ccccc1)c1c(F)cc(F)cc21.
What is the InChIKey of 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is IYYSKOGERCKCCO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19F2NO2/c22-15-10-17-16-8-4-7-14(9-19(25)26)20(16)24(21(17)18(23)11-15)12-13-5-2-1-3-6-13/h1-3,5-6,10-11,14H,4,7-9,12H2,(H,25,26)/t14-/m1/s1.
What are the key properties of 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 355.38 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 11581192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).