3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione

C21H17N5O3 — CID 10023079

IUPAC3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1n[nH]c2ccccc12
InChIInChI=1S/C21H17N5O3/c27-10-4-9-26-11-14(12-6-3-8-22-19(12)26)16-17(21(29)23-20(16)28)18-13-5-1-2-7-15(13)24-25-18/h1-3,5-8,11,27H,4,9-10H2,(H,24,25)(H,23,28,29)
InChIKeyDKQUROMMSGXRHR-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.86
Rot. Bonds5

About 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione

3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione (PubChem CID 10023079) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione
PubChem CID10023079
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1n[nH]c2ccccc12
InChIInChI=1S/C21H17N5O3/c27-10-4-9-26-11-14(12-6-3-8-22-19(12)26)16-17(21(29)23-20(16)28)18-13-5-1-2-7-15(13)24-25-18/h1-3,5-8,11,27H,4,9-10H2,(H,24,25)(H,23,28,29)
InChIKeyDKQUROMMSGXRHR-UHFFFAOYSA-N
XLogP1.86
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione (CID 10023079) is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1n[nH]c2ccccc12.
What is the InChIKey of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione?
The InChIKey is DKQUROMMSGXRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c27-10-4-9-26-11-14(12-6-3-8-22-19(12)26)16-17(21(29)23-20(16)28)18-13-5-1-2-7-15(13)24-25-18/h1-3,5-8,11,27H,4,9-10H2,(H,24,25)(H,23,28,29).
What are the key properties of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione?
3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione has a molecular weight of 387.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10023079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).