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

C27H24ClN5O2 — CID 71225493

IUPAC2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3Cc3ccccc3)c2n1
InChIInChI=1S/C27H24ClN5O2/c1-17-8-10-23-20(14-26(34)35)15-33(27(23)29-17)24-11-9-22(28)13-21(24)16-32-18(2)30-31-25(32)12-19-6-4-3-5-7-19/h3-11,13,15H,12,14,16H2,1-2H3,(H,34,35)
InChIKeyNGLFPHQCSSWIRP-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.15
Rot. Bonds7

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

2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225493) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225493
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3Cc3ccccc3)c2n1
InChIInChI=1S/C27H24ClN5O2/c1-17-8-10-23-20(14-26(34)35)15-33(27(23)29-17)24-11-9-22(28)13-21(24)16-32-18(2)30-31-25(32)12-19-6-4-3-5-7-19/h3-11,13,15H,12,14,16H2,1-2H3,(H,34,35)
InChIKeyNGLFPHQCSSWIRP-UHFFFAOYSA-N
XLogP5.15
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225493) is 2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3Cc3ccccc3)c2n1.
What is the InChIKey of 2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is NGLFPHQCSSWIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-17-8-10-23-20(14-26(34)35)15-33(27(23)29-17)24-11-9-22(28)13-21(24)16-32-18(2)30-31-25(32)12-19-6-4-3-5-7-19/h3-11,13,15H,12,14,16H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 485.98 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3-benzyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-chlorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).