6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

C25H24N4O3 — CID 71284072

IUPAC6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1Cc3cccnc3C1)n2C
InChIInChI=1S/C25H24N4O3/c1-3-15-11-20(25(31)32)24(30)27-23(15)16-6-7-22-18(9-16)10-19(28(22)2)13-29-12-17-5-4-8-26-21(17)14-29/h4-11H,3,12-14H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyJXBBHGVFHGQRNB-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.70
Rot. Bonds5

About 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284072) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71284072
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1Cc3cccnc3C1)n2C
InChIInChI=1S/C25H24N4O3/c1-3-15-11-20(25(31)32)24(30)27-23(15)16-6-7-22-18(9-16)10-19(28(22)2)13-29-12-17-5-4-8-26-21(17)14-29/h4-11H,3,12-14H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyJXBBHGVFHGQRNB-UHFFFAOYSA-N
XLogP3.70
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284072) is 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1Cc3cccnc3C1)n2C.
What is the InChIKey of 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is JXBBHGVFHGQRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-3-15-11-20(25(31)32)24(30)27-23(15)16-6-7-22-18(9-16)10-19(28(22)2)13-29-12-17-5-4-8-26-21(17)14-29/h4-11H,3,12-14H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).