3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole

C23H22FN3 — CID 58485861

IUPAC3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole
SMILESCCc1ccc(Cc2ccc(Cc3c[nH]c4ccc(C)cc34)c(F)n2)cn1
InChIInChI=1S/C23H22FN3/c1-3-19-7-5-16(13-25-19)11-20-8-6-17(23(24)27-20)12-18-14-26-22-9-4-15(2)10-21(18)22/h4-10,13-14,26H,3,11-12H2,1-2H3
InChIKeyUULBVNZRKRYQNO-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.15
Rot. Bonds5

About 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole

3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole (PubChem CID 58485861) has the molecular formula C23H22FN3 and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole.

Molecular Properties

Compound Name3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole
PubChem CID58485861
Molecular FormulaC23H22FN3
Molecular Weight359.45 g/mol
Exact Mass359.18
IUPAC Name3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole
SMILESCCc1ccc(Cc2ccc(Cc3c[nH]c4ccc(C)cc34)c(F)n2)cn1
InChIInChI=1S/C23H22FN3/c1-3-19-7-5-16(13-25-19)11-20-8-6-17(23(24)27-20)12-18-14-26-22-9-4-15(2)10-21(18)22/h4-10,13-14,26H,3,11-12H2,1-2H3
InChIKeyUULBVNZRKRYQNO-UHFFFAOYSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole?
The IUPAC name of 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole (CID 58485861) is 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole.
What is the SMILES notation for 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole?
The canonical SMILES for 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole is CCc1ccc(Cc2ccc(Cc3c[nH]c4ccc(C)cc34)c(F)n2)cn1.
What is the InChIKey of 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole?
The InChIKey is UULBVNZRKRYQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3/c1-3-19-7-5-16(13-25-19)11-20-8-6-17(23(24)27-20)12-18-14-26-22-9-4-15(2)10-21(18)22/h4-10,13-14,26H,3,11-12H2,1-2H3.
What are the key properties of 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole?
3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole has a molecular weight of 359.45 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]methyl]-5-methyl-1H-indole is sourced from PubChem (CID 58485861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).