3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione

C27H27Br2N5O4 — CID 23529131

IUPAC3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(c2cn(CCOCCBr)c3ncccc23)=C(c2cn(CCOCCBr)c3ncccc23)C1=O
InChIInChI=1S/C27H27Br2N5O4/c1-32-26(35)22(20-16-33(10-14-37-12-6-28)24-18(20)4-2-8-30-24)23(27(32)36)21-17-34(11-15-38-13-7-29)25-19(21)5-3-9-31-25/h2-5,8-9,16-17H,6-7,10-15H2,1H3
InChIKeyZMIYNGKVNNAAET-UHFFFAOYSA-N
MW645.35 g/mol
LogP4.12
Rot. Bonds12

About 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione

3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione (PubChem CID 23529131) has the molecular formula C27H27Br2N5O4 and a molecular weight of 645.35 g/mol. Its IUPAC name is 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione
PubChem CID23529131
Molecular FormulaC27H27Br2N5O4
Molecular Weight645.35 g/mol
Exact Mass643.04
IUPAC Name3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(c2cn(CCOCCBr)c3ncccc23)=C(c2cn(CCOCCBr)c3ncccc23)C1=O
InChIInChI=1S/C27H27Br2N5O4/c1-32-26(35)22(20-16-33(10-14-37-12-6-28)24-18(20)4-2-8-30-24)23(27(32)36)21-17-34(11-15-38-13-7-29)25-19(21)5-3-9-31-25/h2-5,8-9,16-17H,6-7,10-15H2,1H3
InChIKeyZMIYNGKVNNAAET-UHFFFAOYSA-N
XLogP4.12
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione?
The IUPAC name of 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione (CID 23529131) is 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione is CN1C(=O)C(c2cn(CCOCCBr)c3ncccc23)=C(c2cn(CCOCCBr)c3ncccc23)C1=O.
What is the InChIKey of 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione?
The InChIKey is ZMIYNGKVNNAAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Br2N5O4/c1-32-26(35)22(20-16-33(10-14-37-12-6-28)24-18(20)4-2-8-30-24)23(27(32)36)21-17-34(11-15-38-13-7-29)25-19(21)5-3-9-31-25/h2-5,8-9,16-17H,6-7,10-15H2,1H3.
What are the key properties of 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione?
3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione has a molecular weight of 645.35 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 23529131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).