3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid

C22H19ClF3NO4 — CID 139407409

IUPAC3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid
SMILESCCOC(=O)c1c(CCC(=O)O)c2cc(C(F)(F)F)cc(Cl)c2n1Cc1ccccc1
InChIInChI=1S/C22H19ClF3NO4/c1-2-31-21(30)20-15(8-9-18(28)29)16-10-14(22(24,25)26)11-17(23)19(16)27(20)12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,28,29)
InChIKeyOHKJXGNSXDPCTD-UHFFFAOYSA-N
MW453.84 g/mol
LogP5.56
Rot. Bonds7

About 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid

3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid (PubChem CID 139407409) has the molecular formula C22H19ClF3NO4 and a molecular weight of 453.84 g/mol. Its IUPAC name is 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid
PubChem CID139407409
Molecular FormulaC22H19ClF3NO4
Molecular Weight453.84 g/mol
Exact Mass453.10
IUPAC Name3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid
SMILESCCOC(=O)c1c(CCC(=O)O)c2cc(C(F)(F)F)cc(Cl)c2n1Cc1ccccc1
InChIInChI=1S/C22H19ClF3NO4/c1-2-31-21(30)20-15(8-9-18(28)29)16-10-14(22(24,25)26)11-17(23)19(16)27(20)12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,28,29)
InChIKeyOHKJXGNSXDPCTD-UHFFFAOYSA-N
XLogP5.56
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 55.56
H-Bond Donors ≤ 51
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 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid (CID 139407409) is 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid is CCOC(=O)c1c(CCC(=O)O)c2cc(C(F)(F)F)cc(Cl)c2n1Cc1ccccc1.
What is the InChIKey of 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid?
The InChIKey is OHKJXGNSXDPCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO4/c1-2-31-21(30)20-15(8-9-18(28)29)16-10-14(22(24,25)26)11-17(23)19(16)27(20)12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,28,29).
What are the key properties of 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid?
3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid has a molecular weight of 453.84 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-7-chloro-2-ethoxycarbonyl-5-(trifluoromethyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 139407409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).