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

C23H27ClN2O3 — CID 71575918

IUPAC2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2C)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H27ClN2O3/c1-12-14(3)26(7)21-17(12)19(15-8-10-16(24)11-9-15)18(13(2)25-21)20(22(27)28)29-23(4,5)6/h8-11,20H,1-7H3,(H,27,28)
InChIKeyBCOFXYOCGCYSAE-UHFFFAOYSA-N
MW414.93 g/mol
LogP5.76
Rot. Bonds4

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

2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575918) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71575918
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2C)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H27ClN2O3/c1-12-14(3)26(7)21-17(12)19(15-8-10-16(24)11-9-15)18(13(2)25-21)20(22(27)28)29-23(4,5)6/h8-11,20H,1-7H3,(H,27,28)
InChIKeyBCOFXYOCGCYSAE-UHFFFAOYSA-N
XLogP5.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic 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-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575918) is 2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2C)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BCOFXYOCGCYSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-12-14(3)26(7)21-17(12)19(15-8-10-16(24)11-9-15)18(13(2)25-21)20(22(27)28)29-23(4,5)6/h8-11,20H,1-7H3,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 414.93 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).