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

C18H18N2O2 — CID 11652270

IUPAC2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIInChI=1S/C18H18N2O2/c1-12-5-7-14(8-6-12)11-20-13(2)16(10-17(21)22)15-4-3-9-19-18(15)20/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyXJJUYQJUPDBUDV-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.33
Rot. Bonds4

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

2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11652270) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11652270
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIInChI=1S/C18H18N2O2/c1-12-5-7-14(8-6-12)11-20-13(2)16(10-17(21)22)15-4-3-9-19-18(15)20/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyXJJUYQJUPDBUDV-UHFFFAOYSA-N
XLogP3.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11652270) is 2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1.
What is the InChIKey of 2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is XJJUYQJUPDBUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-5-7-14(8-6-12)11-20-13(2)16(10-17(21)22)15-4-3-9-19-18(15)20/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11652270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).