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

C46H49F4N7O2 — CID 67807910

IUPAC3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4F)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4F)CC3)c2c1
InChIInChI=1S/C23H24F2N4.C23H25F2N3O2/c24-19-5-7-23(21(25)14-19)29-11-9-28(10-12-29)8-2-1-3-18-16-27-22-6-4-17(15-26)13-20(18)22;24-18-5-7-22(20(25)14-18)28-11-9-27(10-12-28)8-2-1-3-17-15-26-21-6-4-16(23(29)30)13-19(17)21/h4-7,13-14,16,27H,1-3,8-12H2;4-7,13-15,26H,1-3,8-12H2,(H,29,30)
InChIKeyBOHRLIJORWIPEI-UHFFFAOYSA-N
MW807.94 g/mol
LogP8.75
Rot. Bonds13

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

3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 67807910) has the molecular formula C46H49F4N7O2 and a molecular weight of 807.94 g/mol. Its IUPAC name is 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID67807910
Molecular FormulaC46H49F4N7O2
Molecular Weight807.94 g/mol
Exact Mass807.39
IUPAC Name3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4F)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4F)CC3)c2c1
InChIInChI=1S/C23H24F2N4.C23H25F2N3O2/c24-19-5-7-23(21(25)14-19)29-11-9-28(10-12-29)8-2-1-3-18-16-27-22-6-4-17(15-26)13-20(18)22;24-18-5-7-22(20(25)14-18)28-11-9-27(10-12-28)8-2-1-3-17-15-26-21-6-4-16(23(29)30)13-19(17)21/h4-7,13-14,16,27H,1-3,8-12H2;4-7,13-15,26H,1-3,8-12H2,(H,29,30)
InChIKeyBOHRLIJORWIPEI-UHFFFAOYSA-N
XLogP8.75
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.94
LogP ≤ 58.75
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-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 67807910) is 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4F)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4F)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is BOHRLIJORWIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4.C23H25F2N3O2/c24-19-5-7-23(21(25)14-19)29-11-9-28(10-12-29)8-2-1-3-18-16-27-22-6-4-17(15-26)13-20(18)22;24-18-5-7-22(20(25)14-18)28-11-9-27(10-12-28)8-2-1-3-17-15-26-21-6-4-16(23(29)30)13-19(17)21/h4-7,13-14,16,27H,1-3,8-12H2;4-7,13-15,26H,1-3,8-12H2,(H,29,30).
What are the key properties of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 807.94 g/mol, XLogP of 8.75, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67807910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).