2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H30N2O4 — CID 71538481

IUPAC2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3c2ccn3Cc2ccccc2)cc1
InChIInChI=1S/C28H30N2O4/c1-18-11-13-20(14-12-18)22-21-15-16-30(17-19-9-7-6-8-10-19)23(21)26(31)29(5)24(22)25(27(32)33)34-28(2,3)4/h6-16,25H,17H2,1-5H3,(H,32,33)
InChIKeyNKUAZRJNDNOYAZ-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.30
Rot. Bonds6

About 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71538481) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71538481
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3c2ccn3Cc2ccccc2)cc1
InChIInChI=1S/C28H30N2O4/c1-18-11-13-20(14-12-18)22-21-15-16-30(17-19-9-7-6-8-10-19)23(21)26(31)29(5)24(22)25(27(32)33)34-28(2,3)4/h6-16,25H,17H2,1-5H3,(H,32,33)
InChIKeyNKUAZRJNDNOYAZ-UHFFFAOYSA-N
XLogP5.30
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71538481) is 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3c2ccn3Cc2ccccc2)cc1.
What is the InChIKey of 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NKUAZRJNDNOYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-18-11-13-20(14-12-18)22-21-15-16-30(17-19-9-7-6-8-10-19)23(21)26(31)29(5)24(22)25(27(32)33)34-28(2,3)4/h6-16,25H,17H2,1-5H3,(H,32,33).
What are the key properties of 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-6-methyl-4-(4-methylphenyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71538481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).