5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole

C21H24FN3 — CID 56895741

IUPAC5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole
SMILESFc1ccc(CN2CCCN(Cc3ccc4[nH]ccc4c3)CC2)cc1
InChIInChI=1S/C21H24FN3/c22-20-5-2-17(3-6-20)15-24-10-1-11-25(13-12-24)16-18-4-7-21-19(14-18)8-9-23-21/h2-9,14,23H,1,10-13,15-16H2
InChIKeyCQICWKJEXZTLKK-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.01
Rot. Bonds4

About 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole

5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole (PubChem CID 56895741) has the molecular formula C21H24FN3 and a molecular weight of 337.44 g/mol. Its IUPAC name is 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole
PubChem CID56895741
Molecular FormulaC21H24FN3
Molecular Weight337.44 g/mol
Exact Mass337.20
IUPAC Name5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole
SMILESFc1ccc(CN2CCCN(Cc3ccc4[nH]ccc4c3)CC2)cc1
InChIInChI=1S/C21H24FN3/c22-20-5-2-17(3-6-20)15-24-10-1-11-25(13-12-24)16-18-4-7-21-19(14-18)8-9-23-21/h2-9,14,23H,1,10-13,15-16H2
InChIKeyCQICWKJEXZTLKK-UHFFFAOYSA-N
XLogP4.01
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole?
The IUPAC name of 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole (CID 56895741) is 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole.
What is the SMILES notation for 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole?
The canonical SMILES for 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole is Fc1ccc(CN2CCCN(Cc3ccc4[nH]ccc4c3)CC2)cc1.
What is the InChIKey of 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole?
The InChIKey is CQICWKJEXZTLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3/c22-20-5-2-17(3-6-20)15-24-10-1-11-25(13-12-24)16-18-4-7-21-19(14-18)8-9-23-21/h2-9,14,23H,1,10-13,15-16H2.
What are the key properties of 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole?
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole has a molecular weight of 337.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole is sourced from PubChem (CID 56895741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).