2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C28H25N3O2 — CID 59594343

About 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 59594343) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

• Compound Name: 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
• PubChem CID: 59594343
• Molecular Formula: C28H25N3O2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.19
• IUPAC Name: 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
• SMILES: O=C1Nc2ncccc2C12Cc1cc3ccc(CCCCc4ccc(O)cc4)nc3cc1C2
• InChI: InChI=1S/C28H25N3O2/c32-23-11-7-18(8-12-23)4-1-2-5-22-10-9-19-14-20-16-28(17-21(20)15-25(19)30-22)24-6-3-13-29-26(24)31-27(28)33/h3,6-15,32H,1-2,4-5,16-17H2,(H,29,31,33)
• InChIKey: NPDRKUUMXRMFIH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?

The IUPAC name of 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 59594343) is 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

What is the SMILES notation for 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?

The canonical SMILES for 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is O=C1Nc2ncccc2C12Cc1cc3ccc(CCCCc4ccc(O)cc4)nc3cc1C2.

What is the InChIKey of 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?

The InChIKey is NPDRKUUMXRMFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c32-23-11-7-18(8-12-23)4-1-2-5-22-10-9-19-14-20-16-28(17-21(20)15-25(19)30-22)24-6-3-13-29-26(24)31-27(28)33/h3,6-15,32H,1-2,4-5,16-17H2,(H,29,31,33).

What are the key properties of 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?

2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 435.53 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[4-(4-hydroxyphenyl)butyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 59594343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).