2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid

C23H21Cl2FN2O4 — CID 130417897

IUPAC2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)c(F)c1
InChIInChI=1S/C23H21Cl2FN2O4/c1-12(22(30)31)13-3-4-15(17(26)9-13)23(7-8-32-11-23)27-21(29)19-10-14-18(28(19)2)6-5-16(24)20(14)25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyNMSQNGUXFMFSIB-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.86
Rot. Bonds5

About 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid (PubChem CID 130417897) has the molecular formula C23H21Cl2FN2O4 and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid
PubChem CID130417897
Molecular FormulaC23H21Cl2FN2O4
Molecular Weight479.34 g/mol
Exact Mass478.09
IUPAC Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)c(F)c1
InChIInChI=1S/C23H21Cl2FN2O4/c1-12(22(30)31)13-3-4-15(17(26)9-13)23(7-8-32-11-23)27-21(29)19-10-14-18(28(19)2)6-5-16(24)20(14)25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyNMSQNGUXFMFSIB-UHFFFAOYSA-N
XLogP4.86
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]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 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid (CID 130417897) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid is CC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)c(F)c1.
What is the InChIKey of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is NMSQNGUXFMFSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4/c1-12(22(30)31)13-3-4-15(17(26)9-13)23(7-8-32-11-23)27-21(29)19-10-14-18(28(19)2)6-5-16(24)20(14)25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid?
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 479.34 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 130417897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).