2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole

C21H23ClFN3 — CID 134330056

IUPAC2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole
SMILESCC(C)c1c(-c2cc(F)ncc2Cl)[nH]c2ccc(C3CCNCC3)cc12
InChIInChI=1S/C21H23ClFN3/c1-12(2)20-16-9-14(13-5-7-24-8-6-13)3-4-18(16)26-21(20)15-10-19(23)25-11-17(15)22/h3-4,9-13,24,26H,5-8H2,1-2H3
InChIKeyDQYLEYUDMWRAAZ-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.61
Rot. Bonds3

About 2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole

2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole (PubChem CID 134330056) has the molecular formula C21H23ClFN3 and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole
PubChem CID134330056
Molecular FormulaC21H23ClFN3
Molecular Weight371.89 g/mol
Exact Mass371.16
IUPAC Name2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole
SMILESCC(C)c1c(-c2cc(F)ncc2Cl)[nH]c2ccc(C3CCNCC3)cc12
InChIInChI=1S/C21H23ClFN3/c1-12(2)20-16-9-14(13-5-7-24-8-6-13)3-4-18(16)26-21(20)15-10-19(23)25-11-17(15)22/h3-4,9-13,24,26H,5-8H2,1-2H3
InChIKeyDQYLEYUDMWRAAZ-UHFFFAOYSA-N
XLogP5.61
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole?
The IUPAC name of 2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole (CID 134330056) is 2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole.
What is the SMILES notation for 2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole?
The canonical SMILES for 2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole is CC(C)c1c(-c2cc(F)ncc2Cl)[nH]c2ccc(C3CCNCC3)cc12.
What is the InChIKey of 2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole?
The InChIKey is DQYLEYUDMWRAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3/c1-12(2)20-16-9-14(13-5-7-24-8-6-13)3-4-18(16)26-21(20)15-10-19(23)25-11-17(15)22/h3-4,9-13,24,26H,5-8H2,1-2H3.
What are the key properties of 2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole?
2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole has a molecular weight of 371.89 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluoro-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole is sourced from PubChem (CID 134330056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).