[1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone

C28H22Cl3N5O2 — CID 171681503

IUPAC[1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone
SMILESO=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCC2(CC1)CN(C(=O)c1cnn(-c3cccnc3)c1)c1ccccc12
InChIInChI=1S/C28H22Cl3N5O2/c29-22-12-18(13-23(30)25(22)31)26(37)34-10-7-28(8-11-34)17-35(24-6-2-1-5-21(24)28)27(38)19-14-33-36(16-19)20-4-3-9-32-15-20/h1-6,9,12-16H,7-8,10-11,17H2
InChIKeyPXMKJVQLMUKRMX-UHFFFAOYSA-N
MW566.88 g/mol
LogP6.06
Rot. Bonds3

About [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone

[1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone (PubChem CID 171681503) has the molecular formula C28H22Cl3N5O2 and a molecular weight of 566.88 g/mol. Its IUPAC name is [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone.

Molecular Properties

Compound Name[1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone
PubChem CID171681503
Molecular FormulaC28H22Cl3N5O2
Molecular Weight566.88 g/mol
Exact Mass565.08
IUPAC Name[1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone
SMILESO=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCC2(CC1)CN(C(=O)c1cnn(-c3cccnc3)c1)c1ccccc12
InChIInChI=1S/C28H22Cl3N5O2/c29-22-12-18(13-23(30)25(22)31)26(37)34-10-7-28(8-11-34)17-35(24-6-2-1-5-21(24)28)27(38)19-14-33-36(16-19)20-4-3-9-32-15-20/h1-6,9,12-16H,7-8,10-11,17H2
InChIKeyPXMKJVQLMUKRMX-UHFFFAOYSA-N
XLogP6.06
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.88
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone?
The IUPAC name of [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone (CID 171681503) is [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone.
What is the SMILES notation for [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone?
The canonical SMILES for [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone is O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCC2(CC1)CN(C(=O)c1cnn(-c3cccnc3)c1)c1ccccc12.
What is the InChIKey of [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone?
The InChIKey is PXMKJVQLMUKRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3N5O2/c29-22-12-18(13-23(30)25(22)31)26(37)34-10-7-28(8-11-34)17-35(24-6-2-1-5-21(24)28)27(38)19-14-33-36(16-19)20-4-3-9-32-15-20/h1-6,9,12-16H,7-8,10-11,17H2.
What are the key properties of [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone?
[1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone has a molecular weight of 566.88 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4,5-trichlorophenyl)methanone is sourced from PubChem (CID 171681503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).