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

C23H22Cl2N2O4 — CID 130417910

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C23H22Cl2N2O4/c1-13(22(29)30)14-3-5-15(6-4-14)23(9-10-31-12-23)26-21(28)19-11-16-18(27(19)2)8-7-17(24)20(16)25/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyIACWVSPFGJXFLI-UHFFFAOYSA-N
MW461.35 g/mol
LogP4.72
Rot. Bonds5

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

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid (PubChem CID 130417910) has the molecular formula C23H22Cl2N2O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid
PubChem CID130417910
Molecular FormulaC23H22Cl2N2O4
Molecular Weight461.35 g/mol
Exact Mass460.10
IUPAC Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C23H22Cl2N2O4/c1-13(22(29)30)14-3-5-15(6-4-14)23(9-10-31-12-23)26-21(28)19-11-16-18(27(19)2)8-7-17(24)20(16)25/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyIACWVSPFGJXFLI-UHFFFAOYSA-N
XLogP4.72
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.72
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]phenyl]propanoic acid?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid (CID 130417910) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1.
What is the InChIKey of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid?
The InChIKey is IACWVSPFGJXFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4/c1-13(22(29)30)14-3-5-15(6-4-14)23(9-10-31-12-23)26-21(28)19-11-16-18(27(19)2)8-7-17(24)20(16)25/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid?
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid has a molecular weight of 461.35 g/mol, XLogP of 4.72, 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]phenyl]propanoic acid is sourced from PubChem (CID 130417910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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