2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C22H22N4O2 — CID 118715182

IUPAC2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2ccnc2C)c1
InChIInChI=1S/C22H22N4O2/c1-14-4-7-20(18(10-14)12-25-9-8-23-16(25)3)26-13-17(11-21(27)28)19-6-5-15(2)24-22(19)26/h4-10,13H,11-12H2,1-3H3,(H,27,28)
InChIKeyFRECLKUSNINBOF-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.82
Rot. Bonds5

About 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 118715182) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID118715182
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2ccnc2C)c1
InChIInChI=1S/C22H22N4O2/c1-14-4-7-20(18(10-14)12-25-9-8-23-16(25)3)26-13-17(11-21(27)28)19-6-5-15(2)24-22(19)26/h4-10,13H,11-12H2,1-3H3,(H,27,28)
InChIKeyFRECLKUSNINBOF-UHFFFAOYSA-N
XLogP3.82
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 118715182) is 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2ccnc2C)c1.
What is the InChIKey of 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is FRECLKUSNINBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-4-7-20(18(10-14)12-25-9-8-23-16(25)3)26-13-17(11-21(27)28)19-6-5-15(2)24-22(19)26/h4-10,13H,11-12H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-1-[4-methyl-2-[(2-methylimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 118715182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).