3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

C46H51F2N7O2 — CID 19936473

IUPAC3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C23H25FN4.C23H26FN3O2/c24-21-6-1-2-7-23(21)28-13-11-27(12-14-28)10-4-3-5-19-17-26-22-9-8-18(16-25)15-20(19)22;24-19-5-3-6-20(15-19)27-12-10-26(11-13-27)9-2-1-4-18-16-25-22-8-7-17(23(28)29)14-21(18)22/h1-2,6-9,15,17,26H,3-5,10-14H2;3,5-8,14-16,25H,1-2,4,9-13H2,(H,28,29)
InChIKeyGDWULTKJRVBTHL-UHFFFAOYSA-N
MW771.96 g/mol
LogP8.47
Rot. Bonds13

About 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 19936473) has the molecular formula C46H51F2N7O2 and a molecular weight of 771.96 g/mol. Its IUPAC name is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID19936473
Molecular FormulaC46H51F2N7O2
Molecular Weight771.96 g/mol
Exact Mass771.41
IUPAC Name3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C23H25FN4.C23H26FN3O2/c24-21-6-1-2-7-23(21)28-13-11-27(12-14-28)10-4-3-5-19-17-26-22-9-8-18(16-25)15-20(19)22;24-19-5-3-6-20(15-19)27-12-10-26(11-13-27)9-2-1-4-18-16-25-22-8-7-17(23(28)29)14-21(18)22/h1-2,6-9,15,17,26H,3-5,10-14H2;3,5-8,14-16,25H,1-2,4,9-13H2,(H,28,29)
InChIKeyGDWULTKJRVBTHL-UHFFFAOYSA-N
XLogP8.47
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 19936473) is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(F)c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is GDWULTKJRVBTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4.C23H26FN3O2/c24-21-6-1-2-7-23(21)28-13-11-27(12-14-28)10-4-3-5-19-17-26-22-9-8-18(16-25)15-20(19)22;24-19-5-3-6-20(15-19)27-12-10-26(11-13-27)9-2-1-4-18-16-25-22-8-7-17(23(28)29)14-21(18)22/h1-2,6-9,15,17,26H,3-5,10-14H2;3,5-8,14-16,25H,1-2,4,9-13H2,(H,28,29).
What are the key properties of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 771.96 g/mol, XLogP of 8.47, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 19936473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).