2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid

C47H41F3N2O4 — CID 177008856

IUPAC2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1c2c(c3ccc(-c4ccccc4)cc31)CCCC2.O=C(O)c1ccccc1Cn1c2c(c3ccccc31)CC(C(F)(F)F)CC2
InChIInChI=1S/C26H23NO2.C21H18F3NO2/c28-26(29)21-11-5-4-10-20(21)17-27-24-13-7-6-12-22(24)23-15-14-19(16-25(23)27)18-8-2-1-3-9-18;22-21(23,24)14-9-10-19-17(11-14)16-7-3-4-8-18(16)25(19)12-13-5-1-2-6-15(13)20(26)27/h1-5,8-11,14-16H,6-7,12-13,17H2,(H,28,29);1-8,14H,9-12H2,(H,26,27)
InChIKeyNQKMDVXGANNLBD-UHFFFAOYSA-N
MW754.85 g/mol
LogP10.99
Rot. Bonds7

About 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid

2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid (PubChem CID 177008856) has the molecular formula C47H41F3N2O4 and a molecular weight of 754.85 g/mol. Its IUPAC name is 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
PubChem CID177008856
Molecular FormulaC47H41F3N2O4
Molecular Weight754.85 g/mol
Exact Mass754.30
IUPAC Name2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1c2c(c3ccc(-c4ccccc4)cc31)CCCC2.O=C(O)c1ccccc1Cn1c2c(c3ccccc31)CC(C(F)(F)F)CC2
InChIInChI=1S/C26H23NO2.C21H18F3NO2/c28-26(29)21-11-5-4-10-20(21)17-27-24-13-7-6-12-22(24)23-15-14-19(16-25(23)27)18-8-2-1-3-9-18;22-21(23,24)14-9-10-19-17(11-14)16-7-3-4-8-18(16)25(19)12-13-5-1-2-6-15(13)20(26)27/h1-5,8-11,14-16H,6-7,12-13,17H2,(H,28,29);1-8,14H,9-12H2,(H,26,27)
InChIKeyNQKMDVXGANNLBD-UHFFFAOYSA-N
XLogP10.99
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid?
The IUPAC name of 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid (CID 177008856) is 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid?
The canonical SMILES for 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid is O=C(O)c1ccccc1Cn1c2c(c3ccc(-c4ccccc4)cc31)CCCC2.O=C(O)c1ccccc1Cn1c2c(c3ccccc31)CC(C(F)(F)F)CC2.
What is the InChIKey of 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid?
The InChIKey is NQKMDVXGANNLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2.C21H18F3NO2/c28-26(29)21-11-5-4-10-20(21)17-27-24-13-7-6-12-22(24)23-15-14-19(16-25(23)27)18-8-2-1-3-9-18;22-21(23,24)14-9-10-19-17(11-14)16-7-3-4-8-18(16)25(19)12-13-5-1-2-6-15(13)20(26)27/h1-5,8-11,14-16H,6-7,12-13,17H2,(H,28,29);1-8,14H,9-12H2,(H,26,27).
What are the key properties of 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid?
2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid has a molecular weight of 754.85 g/mol, XLogP of 10.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid is sourced from PubChem (CID 177008856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).