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

C26H25Cl2FN4O2 — CID 50938748

IUPAC5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O2/c1-14(22-18(27)4-5-19(29)23(22)28)35-21-12-16(13-31-24(21)30)15-3-6-20-17(11-15)26(25(34)32-20)7-9-33(2)10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H2,30,31)(H,32,34)/t14-/m1/s1
InChIKeyYTLZVJCWUQHCKJ-CQSZACIVSA-N
MW515.42 g/mol
LogP5.83
Rot. Bonds4

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

5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50938748) has the molecular formula C26H25Cl2FN4O2 and a molecular weight of 515.42 g/mol. Its IUPAC name is 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID50938748
Molecular FormulaC26H25Cl2FN4O2
Molecular Weight515.42 g/mol
Exact Mass514.13
IUPAC Name5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O2/c1-14(22-18(27)4-5-19(29)23(22)28)35-21-12-16(13-31-24(21)30)15-3-6-20-17(11-15)26(25(34)32-20)7-9-33(2)10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H2,30,31)(H,32,34)/t14-/m1/s1
InChIKeyYTLZVJCWUQHCKJ-CQSZACIVSA-N
XLogP5.83
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one (CID 50938748) is 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is YTLZVJCWUQHCKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O2/c1-14(22-18(27)4-5-19(29)23(22)28)35-21-12-16(13-31-24(21)30)15-3-6-20-17(11-15)26(25(34)32-20)7-9-33(2)10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H2,30,31)(H,32,34)/t14-/m1/s1.
What are the key properties of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one?
5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 515.42 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50938748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).