2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C23H21F3N2O3 — CID 11568167

IUPAC2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)C1CCc2c(c3ccccc3n2CC(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O3/c1-27(20-9-5-3-7-17(20)23(24,25)26)22(31)14-10-11-19-16(12-14)15-6-2-4-8-18(15)28(19)13-21(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)
InChIKeyABLDXWKOPNYWAQ-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.51
Rot. Bonds4

About 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 11568167) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID11568167
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)C1CCc2c(c3ccccc3n2CC(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O3/c1-27(20-9-5-3-7-17(20)23(24,25)26)22(31)14-10-11-19-16(12-14)15-6-2-4-8-18(15)28(19)13-21(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)
InChIKeyABLDXWKOPNYWAQ-UHFFFAOYSA-N
XLogP4.51
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 11568167) is 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(C(=O)C1CCc2c(c3ccccc3n2CC(=O)O)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is ABLDXWKOPNYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-27(20-9-5-3-7-17(20)23(24,25)26)22(31)14-10-11-19-16(12-14)15-6-2-4-8-18(15)28(19)13-21(29)30/h2-9,14H,10-13H2,1H3,(H,29,30).
What are the key properties of 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 430.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 11568167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).