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

C28H27N5O2 — CID 118715186

IUPAC2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(Cc4ccccc4)nc32)c(Cn2c(C)nnc2C)c1
InChIInChI=1S/C28H27N5O2/c1-18-9-12-26(23(13-18)17-32-19(2)30-31-20(32)3)33-16-22(15-27(34)35)25-11-10-24(29-28(25)33)14-21-7-5-4-6-8-21/h4-13,16H,14-15,17H2,1-3H3,(H,34,35)
InChIKeyQSQCUKNMDYDIFJ-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.81
Rot. Bonds7

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

2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 118715186) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID118715186
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(Cc4ccccc4)nc32)c(Cn2c(C)nnc2C)c1
InChIInChI=1S/C28H27N5O2/c1-18-9-12-26(23(13-18)17-32-19(2)30-31-20(32)3)33-16-22(15-27(34)35)25-11-10-24(29-28(25)33)14-21-7-5-4-6-8-21/h4-13,16H,14-15,17H2,1-3H3,(H,34,35)
InChIKeyQSQCUKNMDYDIFJ-UHFFFAOYSA-N
XLogP4.81
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 118715186) is 2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc(-n2cc(CC(=O)O)c3ccc(Cc4ccccc4)nc32)c(Cn2c(C)nnc2C)c1.
What is the InChIKey of 2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is QSQCUKNMDYDIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-18-9-12-26(23(13-18)17-32-19(2)30-31-20(32)3)33-16-22(15-27(34)35)25-11-10-24(29-28(25)33)14-21-7-5-4-6-8-21/h4-13,16H,14-15,17H2,1-3H3,(H,34,35).
What are the key properties of 2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 465.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 118715186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).