2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C23H20F4N2O3 — CID 25026228

IUPAC2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H20F4N2O3/c24-15-5-7-19-17(10-15)18-11-16(6-8-20(18)29(19)12-22(31)32)28-21(30)9-13-1-3-14(4-2-13)23(25,26)27/h1-5,7,10,16H,6,8-9,11-12H2,(H,28,30)(H,31,32)/t16-/m1/s1
InChIKeyNDYSRJCSIRKNGU-MRXNPFEDSA-N
MW448.42 g/mol
LogP4.10
Rot. Bonds5

About 2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 25026228) has the molecular formula C23H20F4N2O3 and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID25026228
Molecular FormulaC23H20F4N2O3
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H20F4N2O3/c24-15-5-7-19-17(10-15)18-11-16(6-8-20(18)29(19)12-22(31)32)28-21(30)9-13-1-3-14(4-2-13)23(25,26)27/h1-5,7,10,16H,6,8-9,11-12H2,(H,28,30)(H,31,32)/t16-/m1/s1
InChIKeyNDYSRJCSIRKNGU-MRXNPFEDSA-N
XLogP4.10
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 25026228) is 2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is NDYSRJCSIRKNGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20F4N2O3/c24-15-5-7-19-17(10-15)18-11-16(6-8-20(18)29(19)12-22(31)32)28-21(30)9-13-1-3-14(4-2-13)23(25,26)27/h1-5,7,10,16H,6,8-9,11-12H2,(H,28,30)(H,31,32)/t16-/m1/s1.
What are the key properties of 2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 448.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 25026228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).