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

C48H51F6N7O2 — CID 19936441

IUPAC3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C24H25F3N4.C24H26F3N3O2/c25-24(26,27)20-5-3-6-21(15-20)31-12-10-30(11-13-31)9-2-1-4-19-17-29-23-8-7-18(16-28)14-22(19)23;25-24(26,27)19-5-3-6-20(15-19)30-12-10-29(11-13-30)9-2-1-4-18-16-28-22-8-7-17(23(31)32)14-21(18)22/h3,5-8,14-15,17,29H,1-2,4,9-13H2;3,5-8,14-16,28H,1-2,4,9-13H2,(H,31,32)
InChIKeyHRFRJCANORAZLW-UHFFFAOYSA-N
MW871.97 g/mol
LogP10.23
Rot. Bonds13

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

3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 19936441) has the molecular formula C48H51F6N7O2 and a molecular weight of 871.97 g/mol. Its IUPAC name is 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID19936441
Molecular FormulaC48H51F6N7O2
Molecular Weight871.97 g/mol
Exact Mass871.40
IUPAC Name3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C24H25F3N4.C24H26F3N3O2/c25-24(26,27)20-5-3-6-21(15-20)31-12-10-30(11-13-31)9-2-1-4-19-17-29-23-8-7-18(16-28)14-22(19)23;25-24(26,27)19-5-3-6-20(15-19)30-12-10-29(11-13-30)9-2-1-4-18-16-28-22-8-7-17(23(31)32)14-21(18)22/h3,5-8,14-15,17,29H,1-2,4,9-13H2;3,5-8,14-16,28H,1-2,4,9-13H2,(H,31,32)
InChIKeyHRFRJCANORAZLW-UHFFFAOYSA-N
XLogP10.23
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.97
LogP ≤ 510.23
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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 19936441) is 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is HRFRJCANORAZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4.C24H26F3N3O2/c25-24(26,27)20-5-3-6-21(15-20)31-12-10-30(11-13-31)9-2-1-4-19-17-29-23-8-7-18(16-28)14-22(19)23;25-24(26,27)19-5-3-6-20(15-19)30-12-10-29(11-13-30)9-2-1-4-18-16-28-22-8-7-17(23(31)32)14-21(18)22/h3,5-8,14-15,17,29H,1-2,4,9-13H2;3,5-8,14-16,28H,1-2,4,9-13H2,(H,31,32).
What are the key properties of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 871.97 g/mol, XLogP of 10.23, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 19936441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).