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

C26H22N6O3 — CID 45268311

IUPAC3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione
SMILESCOc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1ccnc1
InChIInChI=1S/C26H22N6O3/c1-35-17-5-6-21-18(14-17)19(15-31(21)11-3-10-30-13-9-27-16-30)23-24(26(34)29-25(23)33)32-12-7-20-22(32)4-2-8-28-20/h2,4-9,12-16H,3,10-11H2,1H3,(H,29,33,34)
InChIKeyPYHDPTGVFANSRA-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.31
Rot. Bonds7

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

3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione (PubChem CID 45268311) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione
PubChem CID45268311
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione
SMILESCOc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1ccnc1
InChIInChI=1S/C26H22N6O3/c1-35-17-5-6-21-18(14-17)19(15-31(21)11-3-10-30-13-9-27-16-30)23-24(26(34)29-25(23)33)32-12-7-20-22(32)4-2-8-28-20/h2,4-9,12-16H,3,10-11H2,1H3,(H,29,33,34)
InChIKeyPYHDPTGVFANSRA-UHFFFAOYSA-N
XLogP3.31
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione (CID 45268311) is 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione is COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1ccnc1.
What is the InChIKey of 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione?
The InChIKey is PYHDPTGVFANSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-35-17-5-6-21-18(14-17)19(15-31(21)11-3-10-30-13-9-27-16-30)23-24(26(34)29-25(23)33)32-12-7-20-22(32)4-2-8-28-20/h2,4-9,12-16H,3,10-11H2,1H3,(H,29,33,34).
What are the key properties of 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione?
3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione has a molecular weight of 466.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-pyrrolo[3,2-b]pyridin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 45268311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).