2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C27H19N3O2 — CID 16736401

IUPAC2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1Nc2ncccc2C12Cc1cc3ccc(C#CCOc4ccccc4)nc3cc1C2
InChIInChI=1S/C27H19N3O2/c31-26-27(23-9-4-12-28-25(23)30-26)16-19-14-18-10-11-21(29-24(18)15-20(19)17-27)6-5-13-32-22-7-2-1-3-8-22/h1-4,7-12,14-15H,13,16-17H2,(H,28,30,31)
InChIKeyIZTRGNLWZGUHMG-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.05
Rot. Bonds2

About 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 16736401) has the molecular formula C27H19N3O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID16736401
Molecular FormulaC27H19N3O2
Molecular Weight417.47 g/mol
Exact Mass417.15
IUPAC Name2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1Nc2ncccc2C12Cc1cc3ccc(C#CCOc4ccccc4)nc3cc1C2
InChIInChI=1S/C27H19N3O2/c31-26-27(23-9-4-12-28-25(23)30-26)16-19-14-18-10-11-21(29-24(18)15-20(19)17-27)6-5-13-32-22-7-2-1-3-8-22/h1-4,7-12,14-15H,13,16-17H2,(H,28,30,31)
InChIKeyIZTRGNLWZGUHMG-UHFFFAOYSA-N
XLogP4.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 16736401) is 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is O=C1Nc2ncccc2C12Cc1cc3ccc(C#CCOc4ccccc4)nc3cc1C2.
What is the InChIKey of 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is IZTRGNLWZGUHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O2/c31-26-27(23-9-4-12-28-25(23)30-26)16-19-14-18-10-11-21(29-24(18)15-20(19)17-27)6-5-13-32-22-7-2-1-3-8-22/h1-4,7-12,14-15H,13,16-17H2,(H,28,30,31).
What are the key properties of 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 417.47 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(3-phenoxyprop-1-ynyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 16736401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).