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

C25H26Cl2N2O4 — CID 130418223

IUPAC2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C25H26Cl2N2O4/c1-14(2)21(24(31)32)15-4-6-16(7-5-15)25(10-11-33-13-25)28-23(30)20-12-17-19(29(20)3)9-8-18(26)22(17)27/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyQRJXIBMXTSXKLL-UHFFFAOYSA-N
MW489.40 g/mol
LogP5.35
Rot. Bonds6

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

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid (PubChem CID 130418223) has the molecular formula C25H26Cl2N2O4 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid
PubChem CID130418223
Molecular FormulaC25H26Cl2N2O4
Molecular Weight489.40 g/mol
Exact Mass488.13
IUPAC Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C25H26Cl2N2O4/c1-14(2)21(24(31)32)15-4-6-16(7-5-15)25(10-11-33-13-25)28-23(30)20-12-17-19(29(20)3)9-8-18(26)22(17)27/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyQRJXIBMXTSXKLL-UHFFFAOYSA-N
XLogP5.35
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 55.35
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]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid (CID 130418223) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid is CC(C)C(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]-3-methylbutanoic acid?
The InChIKey is QRJXIBMXTSXKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4/c1-14(2)21(24(31)32)15-4-6-16(7-5-15)25(10-11-33-13-25)28-23(30)20-12-17-19(29(20)3)9-8-18(26)22(17)27/h4-9,12,14,21H,10-11,13H2,1-3H3,(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]phenyl]-3-methylbutanoic acid?
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid has a molecular weight of 489.40 g/mol, XLogP of 5.35, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 130418223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).