2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H30ClN3O4 — CID 146222904

IUPAC2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CC2=COCN2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H30ClN3O4/c1-14-16(3)30(11-19-12-33-13-28-19)24-20(14)22(17-7-9-18(27)10-8-17)21(15(2)29-24)23(25(31)32)34-26(4,5)6/h7-10,12,23,28H,11,13H2,1-6H3,(H,31,32)
InChIKeyINXJYKFZIOPGLZ-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.64
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146222904) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146222904
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CC2=COCN2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H30ClN3O4/c1-14-16(3)30(11-19-12-33-13-28-19)24-20(14)22(17-7-9-18(27)10-8-17)21(15(2)29-24)23(25(31)32)34-26(4,5)6/h7-10,12,23,28H,11,13H2,1-6H3,(H,31,32)
InChIKeyINXJYKFZIOPGLZ-UHFFFAOYSA-N
XLogP5.64
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146222904) is 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CC2=COCN2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is INXJYKFZIOPGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-14-16(3)30(11-19-12-33-13-28-19)24-20(14)22(17-7-9-18(27)10-8-17)21(15(2)29-24)23(25(31)32)34-26(4,5)6/h7-10,12,23,28H,11,13H2,1-6H3,(H,31,32).
What are the key properties of 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 484.00 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1-(2,3-dihydro-1,3-oxazol-4-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146222904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).