2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine

C17H18ClN3O — CID 10990700

IUPAC2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine
SMILESClc1ncc(OCC2CCCN2)cc1/C=C/c1cccnc1
InChIInChI=1S/C17H18ClN3O/c18-17-14(6-5-13-3-1-7-19-10-13)9-16(11-21-17)22-12-15-4-2-8-20-15/h1,3,5-7,9-11,15,20H,2,4,8,12H2/b6-5+
InChIKeyLDMDYPWUDDFQHB-AATRIKPKSA-N
MW315.80 g/mol
LogP3.43
Rot. Bonds5

About 2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine

2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine (PubChem CID 10990700) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine.

Molecular Properties

Compound Name2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine
PubChem CID10990700
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine
SMILESClc1ncc(OCC2CCCN2)cc1/C=C/c1cccnc1
InChIInChI=1S/C17H18ClN3O/c18-17-14(6-5-13-3-1-7-19-10-13)9-16(11-21-17)22-12-15-4-2-8-20-15/h1,3,5-7,9-11,15,20H,2,4,8,12H2/b6-5+
InChIKeyLDMDYPWUDDFQHB-AATRIKPKSA-N
XLogP3.43
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.43
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-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine?
The IUPAC name of 2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine (CID 10990700) is 2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine.
What is the SMILES notation for 2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine?
The canonical SMILES for 2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine is Clc1ncc(OCC2CCCN2)cc1/C=C/c1cccnc1.
What is the InChIKey of 2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine?
The InChIKey is LDMDYPWUDDFQHB-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-17-14(6-5-13-3-1-7-19-10-13)9-16(11-21-17)22-12-15-4-2-8-20-15/h1,3,5-7,9-11,15,20H,2,4,8,12H2/b6-5+.
What are the key properties of 2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine?
2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine has a molecular weight of 315.80 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(E)-2-pyridin-3-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine is sourced from PubChem (CID 10990700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).