N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide

C28H24F2N4O5 — CID 171698938

About N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide

N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide (PubChem CID 171698938) has the molecular formula C28H24F2N4O5 and a molecular weight of 534.52 g/mol. Its IUPAC name is N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide
• PubChem CID: 171698938
• Molecular Formula: C28H24F2N4O5
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide
• SMILES: COc1cc(C(=O)Nc2ccc(C3CCN(C(=O)c4cc5cc(F)c(F)cc5[nH]4)CC3)cc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H24F2N4O5/c1-39-26-14-18(4-7-25(26)34(37)38)27(35)31-20-5-2-16(3-6-20)17-8-10-33(11-9-17)28(36)24-13-19-12-21(29)22(30)15-23(19)32-24/h2-7,12-15,17,32H,8-11H2,1H3,(H,31,35)
• InChIKey: VEHQUBUYYNRGND-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 117.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide?

The IUPAC name of N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide (CID 171698938) is N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide.

What is the SMILES notation for N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide?

The canonical SMILES for N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)Nc2ccc(C3CCN(C(=O)c4cc5cc(F)c(F)cc5[nH]4)CC3)cc2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide?

The InChIKey is VEHQUBUYYNRGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O5/c1-39-26-14-18(4-7-25(26)34(37)38)27(35)31-20-5-2-16(3-6-20)17-8-10-33(11-9-17)28(36)24-13-19-12-21(29)22(30)15-23(19)32-24/h2-7,12-15,17,32H,8-11H2,1H3,(H,31,35).

What are the key properties of N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide?

N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide has a molecular weight of 534.52 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 171698938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).