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

C26H33ClN2O3 — CID 71576115

IUPAC2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21
InChIInChI=1S/C26H33ClN2O3/c1-8-9-14-29-17(4)15(2)20-22(18-10-12-19(27)13-11-18)21(16(3)28-24(20)29)23(25(30)31)32-26(5,6)7/h10-13,23H,8-9,14H2,1-7H3,(H,30,31)
InChIKeyOKVXEANSVSPOMX-UHFFFAOYSA-N
MW457.01 g/mol
LogP7.02
Rot. Bonds7

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

2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71576115) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71576115
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21
InChIInChI=1S/C26H33ClN2O3/c1-8-9-14-29-17(4)15(2)20-22(18-10-12-19(27)13-11-18)21(16(3)28-24(20)29)23(25(30)31)32-26(5,6)7/h10-13,23H,8-9,14H2,1-7H3,(H,30,31)
InChIKeyOKVXEANSVSPOMX-UHFFFAOYSA-N
XLogP7.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71576115) is 2-[1-butyl-4-(4-chlorophenyl)-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-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21.
What is the InChIKey of 2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OKVXEANSVSPOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-8-9-14-29-17(4)15(2)20-22(18-10-12-19(27)13-11-18)21(16(3)28-24(20)29)23(25(30)31)32-26(5,6)7/h10-13,23H,8-9,14H2,1-7H3,(H,30,31).
What are the key properties of 2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 457.01 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71576115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).