3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione

C29H31N5O4 — CID 23529125

IUPAC3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(CC(O)CCCCCCC3CO3)c3ncccc23)C1=O
InChIInChI=1S/C29H31N5O4/c1-33-28(36)24(22-14-32-26-20(22)10-6-12-30-26)25(29(33)37)23-16-34(27-21(23)11-7-13-31-27)15-18(35)8-4-2-3-5-9-19-17-38-19/h6-7,10-14,16,18-19,35H,2-5,8-9,15,17H2,1H3,(H,30,32)
InChIKeyOAMTUYUCNMDLFF-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.92
Rot. Bonds11

About 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione

3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 23529125) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione
PubChem CID23529125
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(CC(O)CCCCCCC3CO3)c3ncccc23)C1=O
InChIInChI=1S/C29H31N5O4/c1-33-28(36)24(22-14-32-26-20(22)10-6-12-30-26)25(29(33)37)23-16-34(27-21(23)11-7-13-31-27)15-18(35)8-4-2-3-5-9-19-17-38-19/h6-7,10-14,16,18-19,35H,2-5,8-9,15,17H2,1H3,(H,30,32)
InChIKeyOAMTUYUCNMDLFF-UHFFFAOYSA-N
XLogP3.92
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione (CID 23529125) is 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione is CN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(CC(O)CCCCCCC3CO3)c3ncccc23)C1=O.
What is the InChIKey of 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?
The InChIKey is OAMTUYUCNMDLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-33-28(36)24(22-14-32-26-20(22)10-6-12-30-26)25(29(33)37)23-16-34(27-21(23)11-7-13-31-27)15-18(35)8-4-2-3-5-9-19-17-38-19/h6-7,10-14,16,18-19,35H,2-5,8-9,15,17H2,1H3,(H,30,32).
What are the key properties of 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?
3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 513.60 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-hydroxy-8-(oxiran-2-yl)octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 23529125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).