2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C28H24ClN3O3 — CID 71225823

IUPAC2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3c(C)noc3Cc3ccccc3)c2n1
InChIInChI=1S/C28H24ClN3O3/c1-17-8-10-23-21(15-27(33)34)16-32(28(23)30-17)25-11-9-22(29)13-20(25)14-24-18(2)31-35-26(24)12-19-6-4-3-5-7-19/h3-11,13,16H,12,14-15H2,1-2H3,(H,33,34)
InChIKeyRSWFCTDJAQYGOJ-UHFFFAOYSA-N
MW485.97 g/mol
LogP6.09
Rot. Bonds7

About 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225823) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225823
Molecular FormulaC28H24ClN3O3
Molecular Weight485.97 g/mol
Exact Mass485.15
IUPAC Name2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3c(C)noc3Cc3ccccc3)c2n1
InChIInChI=1S/C28H24ClN3O3/c1-17-8-10-23-21(15-27(33)34)16-32(28(23)30-17)25-11-9-22(29)13-20(25)14-24-18(2)31-35-26(24)12-19-6-4-3-5-7-19/h3-11,13,16H,12,14-15H2,1-2H3,(H,33,34)
InChIKeyRSWFCTDJAQYGOJ-UHFFFAOYSA-N
XLogP6.09
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225823) is 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3c(C)noc3Cc3ccccc3)c2n1.
What is the InChIKey of 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is RSWFCTDJAQYGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c1-17-8-10-23-21(15-27(33)34)16-32(28(23)30-17)25-11-9-22(29)13-20(25)14-24-18(2)31-35-26(24)12-19-6-4-3-5-7-19/h3-11,13,16H,12,14-15H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 485.97 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(5-benzyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).