3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid

C26H22ClFN2O4 — CID 11477172

IUPAC3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(Oc2cc(F)cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIInChI=1S/C26H22ClFN2O4/c1-15-8-21(5-2-17(15)3-7-25(31)32)34-22-10-16(9-20(28)13-22)14-29-26(33)24-12-18-11-19(27)4-6-23(18)30-24/h2,4-6,8-13,30H,3,7,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyKPRKBYWXPVPUSO-UHFFFAOYSA-N
MW480.92 g/mol
LogP6.01
Rot. Bonds8

About 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid (PubChem CID 11477172) has the molecular formula C26H22ClFN2O4 and a molecular weight of 480.92 g/mol. Its IUPAC name is 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
PubChem CID11477172
Molecular FormulaC26H22ClFN2O4
Molecular Weight480.92 g/mol
Exact Mass480.13
IUPAC Name3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(Oc2cc(F)cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIInChI=1S/C26H22ClFN2O4/c1-15-8-21(5-2-17(15)3-7-25(31)32)34-22-10-16(9-20(28)13-22)14-29-26(33)24-12-18-11-19(27)4-6-23(18)30-24/h2,4-6,8-13,30H,3,7,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyKPRKBYWXPVPUSO-UHFFFAOYSA-N
XLogP6.01
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.92
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic 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 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid (CID 11477172) is 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid is Cc1cc(Oc2cc(F)cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is KPRKBYWXPVPUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O4/c1-15-8-21(5-2-17(15)3-7-25(31)32)34-22-10-16(9-20(28)13-22)14-29-26(33)24-12-18-11-19(27)4-6-23(18)30-24/h2,4-6,8-13,30H,3,7,14H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 480.92 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11477172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).