(2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone

C17H17ClN4O — CID 87321323

IUPAC(2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CCNCC2)c2cccnc21
InChIInChI=1S/C17H17ClN4O/c18-14-10-12(3-7-20-14)16(23)22-11-17(4-8-19-9-5-17)13-2-1-6-21-15(13)22/h1-3,6-7,10,19H,4-5,8-9,11H2
InChIKeyLEBPXISTJSDXBH-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.41
Rot. Bonds1

About (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone

(2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone (PubChem CID 87321323) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone
PubChem CID87321323
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name(2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone
SMILESO=C(c1ccnc(Cl)c1)N1CC2(CCNCC2)c2cccnc21
InChIInChI=1S/C17H17ClN4O/c18-14-10-12(3-7-20-14)16(23)22-11-17(4-8-19-9-5-17)13-2-1-6-21-15(13)22/h1-3,6-7,10,19H,4-5,8-9,11H2
InChIKeyLEBPXISTJSDXBH-UHFFFAOYSA-N
XLogP2.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone?
The IUPAC name of (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone (CID 87321323) is (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone is O=C(c1ccnc(Cl)c1)N1CC2(CCNCC2)c2cccnc21.
What is the InChIKey of (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone?
The InChIKey is LEBPXISTJSDXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-14-10-12(3-7-20-14)16(23)22-11-17(4-8-19-9-5-17)13-2-1-6-21-15(13)22/h1-3,6-7,10,19H,4-5,8-9,11H2.
What are the key properties of (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone?
(2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone has a molecular weight of 328.80 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1-ylmethanone is sourced from PubChem (CID 87321323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).