1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

C25H23N5O7 — CID 22244095

IUPAC1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(C3OC(CO)C(O)C(O)C3O)c3ncccc23)C1=O
InChIInChI=1S/C25H23N5O7/c1-29-23(35)16(13-8-28-21-11(13)4-2-6-26-21)17(24(29)36)14-9-30(22-12(14)5-3-7-27-22)25-20(34)19(33)18(32)15(10-31)37-25/h2-9,15,18-20,25,31-34H,10H2,1H3,(H,26,28)
InChIKeyDXKYURDOKARPDZ-UHFFFAOYSA-N
MW505.49 g/mol
LogP-0.21
Rot. Bonds4

About 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (PubChem CID 22244095) has the molecular formula C25H23N5O7 and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
PubChem CID22244095
Molecular FormulaC25H23N5O7
Molecular Weight505.49 g/mol
Exact Mass505.16
IUPAC Name1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(C3OC(CO)C(O)C(O)C3O)c3ncccc23)C1=O
InChIInChI=1S/C25H23N5O7/c1-29-23(35)16(13-8-28-21-11(13)4-2-6-26-21)17(24(29)36)14-9-30(22-12(14)5-3-7-27-22)25-20(34)19(33)18(32)15(10-31)37-25/h2-9,15,18-20,25,31-34H,10H2,1H3,(H,26,28)
InChIKeyDXKYURDOKARPDZ-UHFFFAOYSA-N
XLogP-0.21
TPSA174.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The IUPAC name of 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (CID 22244095) is 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is CN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(C3OC(CO)C(O)C(O)C3O)c3ncccc23)C1=O.
What is the InChIKey of 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The InChIKey is DXKYURDOKARPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O7/c1-29-23(35)16(13-8-28-21-11(13)4-2-6-26-21)17(24(29)36)14-9-30(22-12(14)5-3-7-27-22)25-20(34)19(33)18(32)15(10-31)37-25/h2-9,15,18-20,25,31-34H,10H2,1H3,(H,26,28).
What are the key properties of 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione has a molecular weight of 505.49 g/mol, XLogP of -0.21, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22244095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).