N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide

C29H29FN4O3 — CID 123923242

About N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 123923242) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide
• PubChem CID: 123923242
• Molecular Formula: C29H29FN4O3
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.22
• IUPAC Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)C(/C=N/c1cccc(CN3CCOCC3)c1)C(=O)N2)c1ccc(F)cc1
• InChI: InChI=1S/C29H29FN4O3/c1-19(21-5-8-23(30)9-6-21)32-28(35)22-7-10-27-25(16-22)26(29(36)33-27)17-31-24-4-2-3-20(15-24)18-34-11-13-37-14-12-34/h2-10,15-17,19,26H,11-14,18H2,1H3,(H,32,35)(H,33,36)/b31-17+/t19-,26?/m0/s1
• InChIKey: MQZNBTIGTORYCE-KSWRWNIFSA-N
• XLogP: 4.59
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide?

The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide (CID 123923242) is N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)C(/C=N/c1cccc(CN3CCOCC3)c1)C(=O)N2)c1ccc(F)cc1.

What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide?

The InChIKey is MQZNBTIGTORYCE-KSWRWNIFSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-19(21-5-8-23(30)9-6-21)32-28(35)22-7-10-27-25(16-22)26(29(36)33-27)17-31-24-4-2-3-20(15-24)18-34-11-13-37-14-12-34/h2-10,15-17,19,26H,11-14,18H2,1H3,(H,32,35)(H,33,36)/b31-17+/t19-,26?/m0/s1.

What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide?

N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 123923242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).