(3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide

C25H26N4O2 — CID 86269539

About (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide

(3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 86269539) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 86269539
• Molecular Formula: C25H26N4O2
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.21
• IUPAC Name: (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-c2ccc3c(c2)CC(=O)N3)cc1)NC(=O)[C@H]1NC2CCC1CC2
• InChI: InChI=1S/C25H26N4O2/c26-14-21(28-25(31)24-17-5-8-20(27-24)9-6-17)11-15-1-3-16(4-2-15)18-7-10-22-19(12-18)13-23(30)29-22/h1-4,7,10,12,17,20-21,24,27H,5-6,8-9,11,13H2,(H,28,31)(H,29,30)/t17?,20?,21-,24-/m0/s1
• InChIKey: COXAXXLYTPEMAM-WBEBZIJESA-N
• XLogP: 2.93
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (CID 86269539) is (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)CC(=O)N3)cc1)NC(=O)[C@H]1NC2CCC1CC2.

What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is COXAXXLYTPEMAM-WBEBZIJESA-N. The full InChI is InChI=1S/C25H26N4O2/c26-14-21(28-25(31)24-17-5-8-20(27-24)9-6-17)11-15-1-3-16(4-2-15)18-7-10-22-19(12-18)13-23(30)29-22/h1-4,7,10,12,17,20-21,24,27H,5-6,8-9,11,13H2,(H,28,31)(H,29,30)/t17?,20?,21-,24-/m0/s1.

What are the key properties of (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?

(3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 86269539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).