3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione

C25H19FN6O2 — CID 45271725

IUPAC3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(F)ccc12
InChIInChI=1S/C25H19FN6O2/c26-16-4-5-17-18(14-31(21(17)13-16)10-2-9-30-12-8-27-15-30)22-23(25(34)29-24(22)33)32-11-6-19-20(32)3-1-7-28-19/h1,3-8,11-15H,2,9-10H2,(H,29,33,34)
InChIKeyBJMTXIZQCDGXRJ-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.44
Rot. Bonds6

About 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione

3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione (PubChem CID 45271725) has the molecular formula C25H19FN6O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione
PubChem CID45271725
Molecular FormulaC25H19FN6O2
Molecular Weight454.47 g/mol
Exact Mass454.16
IUPAC Name3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(F)ccc12
InChIInChI=1S/C25H19FN6O2/c26-16-4-5-17-18(14-31(21(17)13-16)10-2-9-30-12-8-27-15-30)22-23(25(34)29-24(22)33)32-11-6-19-20(32)3-1-7-28-19/h1,3-8,11-15H,2,9-10H2,(H,29,33,34)
InChIKeyBJMTXIZQCDGXRJ-UHFFFAOYSA-N
XLogP3.44
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Alosetron
CID 2099
Ly-2090314
CID 10029385
Alosetron Hydrochloride
CID 60758
Sotrastaurin
CID 10296883
Examorelin
CID 6918297
RC-3095
CID 11948463
Brr2-IN-2
CID 132609317
Histidyltryptophyldiketopiperazine
CID 24066854
PKCbeta Inhibitor
CID 6419755
Bis-(Indole)maleimide Pyridinophane
CID 16734945
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859
1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione (CID 45271725) is 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione is O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(F)ccc12.
What is the InChIKey of 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione?
The InChIKey is BJMTXIZQCDGXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2/c26-16-4-5-17-18(14-31(21(17)13-16)10-2-9-30-12-8-27-15-30)22-23(25(34)29-24(22)33)32-11-6-19-20(32)3-1-7-28-19/h1,3-8,11-15H,2,9-10H2,(H,29,33,34).
What are the key properties of 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione?
3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione has a molecular weight of 454.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 45271725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).