N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C31H36FN3OP2 — CID 142203482

About N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 142203482) has the molecular formula C31H36FN3OP2 and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 142203482
• Molecular Formula: C31H36FN3OP2
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc4c3ccn4-c3ccccc3C(F)(P)P)CC2)c1
• InChI: InChI=1S/C31H36FN3OP2/c1-21(2)30(36)33-25-9-5-7-23(19-25)22-13-16-34(17-14-22)20-24-8-6-12-28-26(24)15-18-35(28)29-11-4-3-10-27(29)31(32,37)38/h3-12,15,18-19,21-22H,13-14,16-17,20,37-38H2,1-2H3,(H,33,36)
• InChIKey: UZJGWQMHNUXOPN-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 142203482) is N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc4c3ccn4-c3ccccc3C(F)(P)P)CC2)c1.

What is the InChIKey of N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is UZJGWQMHNUXOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3OP2/c1-21(2)30(36)33-25-9-5-7-23(19-25)22-13-16-34(17-14-22)20-24-8-6-12-28-26(24)15-18-35(28)29-11-4-3-10-27(29)31(32,37)38/h3-12,15,18-19,21-22H,13-14,16-17,20,37-38H2,1-2H3,(H,33,36).

What are the key properties of N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 547.60 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 142203482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).