[5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone

C28H28Cl2FN3O2 — CID 53344849

IUPAC[5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CCN(CCCCOc3ccc(F)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C28H28Cl2FN3O2/c29-21-3-8-25-24(18-21)28(19-34(25)27(35)20-9-12-32-26(30)17-20)10-14-33(15-11-28)13-1-2-16-36-23-6-4-22(31)5-7-23/h3-9,12,17-18H,1-2,10-11,13-16,19H2
InChIKeyVPBCJIOWXPQXJR-UHFFFAOYSA-N
MW528.46 g/mol
LogP6.38
Rot. Bonds7

About [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone

[5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 53344849) has the molecular formula C28H28Cl2FN3O2 and a molecular weight of 528.46 g/mol. Its IUPAC name is [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
PubChem CID53344849
Molecular FormulaC28H28Cl2FN3O2
Molecular Weight528.46 g/mol
Exact Mass527.15
IUPAC Name[5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CCN(CCCCOc3ccc(F)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C28H28Cl2FN3O2/c29-21-3-8-25-24(18-21)28(19-34(25)27(35)20-9-12-32-26(30)17-20)10-14-33(15-11-28)13-1-2-16-36-23-6-4-22(31)5-7-23/h3-9,12,17-18H,1-2,10-11,13-16,19H2
InChIKeyVPBCJIOWXPQXJR-UHFFFAOYSA-N
XLogP6.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 56591945
1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one
CID 56592201
(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 97528000
8-(3-Chlorobenzoyl)-4-methyl-3-(2-phenoxyethyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 134805267
(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 118745609
2-[4-[(6-Chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione
CID 10959927
[5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 53344850
(2-chloropyridin-4-yl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344851
(2-chloropyridin-4-yl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344853
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344855
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344967
[1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 53344968

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 53344849) is [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCN(CCCCOc3ccc(F)cc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is VPBCJIOWXPQXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN3O2/c29-21-3-8-25-24(18-21)28(19-34(25)27(35)20-9-12-32-26(30)17-20)10-14-33(15-11-28)13-1-2-16-36-23-6-4-22(31)5-7-23/h3-9,12,17-18H,1-2,10-11,13-16,19H2.
What are the key properties of [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
[5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 528.46 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 53344849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).