6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one

C₃₁H₃₃Cl₂FN₆O₃ — CID 50940039

About 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one

6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50940039) has the molecular formula C₃₁H₃₃Cl₂FN₆O₃ and a molecular weight of 627.55 g/mol. Its IUPAC name is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
• PubChem CID: 50940039
• Molecular Formula: C₃₁H₃₃Cl₂FN₆O₃
• Molecular Weight: 627.55 g/mol
• Exact Mass: 626.20
• IUPAC Name: 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
• SMILES: C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)N3CCN(C)CC3)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C31H33Cl2FN6O3/c1-18(26-22(32)5-6-23(34)27(26)33)43-25-16-20(17-36-28(25)35)19-3-4-21-24(15-19)37-29(41)31(21)7-9-39(10-8-31)30(42)40-13-11-38(2)12-14-40/h3-6,15-18H,7-14H2,1-2H3,(H2,35,36)(H,37,41)/t18-/m1/s1
• InChIKey: DBXOPCFXWZKPOA-GOSISDBHSA-N
• XLogP: 5.57
• TPSA: 104.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?

The IUPAC name of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 50940039) is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?

The canonical SMILES for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)N3CCN(C)CC3)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?

The InChIKey is DBXOPCFXWZKPOA-GOSISDBHSA-N. The full InChI is InChI=1S/C31H33Cl2FN6O3/c1-18(26-22(32)5-6-23(34)27(26)33)43-25-16-20(17-36-28(25)35)19-3-4-21-24(15-19)37-29(41)31(21)7-9-39(10-8-31)30(42)40-13-11-38(2)12-14-40/h3-6,15-18H,7-14H2,1-2H3,(H2,35,36)(H,37,41)/t18-/m1/s1.

What are the key properties of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?

6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 627.55 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50940039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50940039 — identifiers, structure, computed properties (public domain)

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