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

C22H22N4O2 — CID 118715178

IUPAC2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1cn(Cc2ccccc2-n2cc(CC(=O)O)c3ccc(C)nc32)c(C)n1
InChIInChI=1S/C22H22N4O2/c1-14-8-9-19-18(10-21(27)28)13-26(22(19)24-14)20-7-5-4-6-17(20)12-25-11-15(2)23-16(25)3/h4-9,11,13H,10,12H2,1-3H3,(H,27,28)
InChIKeySKWKAOIDTHUDLY-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.82
Rot. Bonds5

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

2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 118715178) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID118715178
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1cn(Cc2ccccc2-n2cc(CC(=O)O)c3ccc(C)nc32)c(C)n1
InChIInChI=1S/C22H22N4O2/c1-14-8-9-19-18(10-21(27)28)13-26(22(19)24-14)20-7-5-4-6-17(20)12-25-11-15(2)23-16(25)3/h4-9,11,13H,10,12H2,1-3H3,(H,27,28)
InChIKeySKWKAOIDTHUDLY-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

Analyze 2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 118715178) is 2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1cn(Cc2ccccc2-n2cc(CC(=O)O)c3ccc(C)nc32)c(C)n1.
What is the InChIKey of 2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is SKWKAOIDTHUDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-8-9-19-18(10-21(27)28)13-26(22(19)24-14)20-7-5-4-6-17(20)12-25-11-15(2)23-16(25)3/h4-9,11,13H,10,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[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-[1-[2-[(2,4-dimethylimidazol-1-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 118715178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).