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

C24H23Cl2FN2O4 — CID 130417873

IUPAC2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(C)(C)C(=O)O)cc3F)CCOC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C24H23Cl2FN2O4/c1-23(2,22(31)32)13-4-5-15(17(27)10-13)24(8-9-33-12-24)28-21(30)19-11-14-18(29(19)3)7-6-16(25)20(14)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyWLATVWHYERHXFI-UHFFFAOYSA-N
MW493.36 g/mol
LogP5.03
Rot. Bonds5

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

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 130417873) has the molecular formula C24H23Cl2FN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid
PubChem CID130417873
Molecular FormulaC24H23Cl2FN2O4
Molecular Weight493.36 g/mol
Exact Mass492.10
IUPAC Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(C)(C)C(=O)O)cc3F)CCOC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C24H23Cl2FN2O4/c1-23(2,22(31)32)13-4-5-15(17(27)10-13)24(8-9-33-12-24)28-21(30)19-11-14-18(29(19)3)7-6-16(25)20(14)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyWLATVWHYERHXFI-UHFFFAOYSA-N
XLogP5.03
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid (CID 130417873) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid is Cn1c(C(=O)NC2(c3ccc(C(C)(C)C(=O)O)cc3F)CCOC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is WLATVWHYERHXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2FN2O4/c1-23(2,22(31)32)13-4-5-15(17(27)10-13)24(8-9-33-12-24)28-21(30)19-11-14-18(29(19)3)7-6-16(25)20(14)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid?
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 493.36 g/mol, XLogP of 5.03, 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]-2-methylpropanoic acid is sourced from PubChem (CID 130417873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).