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

C47H54F2N6O4 — CID 67816337

IUPAC3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2cccc(F)c2)CC1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C23H26FN3O2/c1-17-21(22-15-18(24(29)30)8-9-23(22)26-17)7-2-3-10-27-11-13-28(14-12-27)20-6-4-5-19(25)16-20;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/h4-6,8-9,15-16,26H,2-3,7,10-14H2,1H3,(H,29,30);3,5-8,14-16,25H,1-2,4,9-13H2,(H,28,29)
InChIKeyYYDBYADGRAWGQV-UHFFFAOYSA-N
MW804.98 g/mol
LogP8.61
Rot. Bonds14

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

3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (PubChem CID 67816337) has the molecular formula C47H54F2N6O4 and a molecular weight of 804.98 g/mol. Its IUPAC name is 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
PubChem CID67816337
Molecular FormulaC47H54F2N6O4
Molecular Weight804.98 g/mol
Exact Mass804.42
IUPAC Name3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2cccc(F)c2)CC1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C23H26FN3O2/c1-17-21(22-15-18(24(29)30)8-9-23(22)26-17)7-2-3-10-27-11-13-28(14-12-27)20-6-4-5-19(25)16-20;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/h4-6,8-9,15-16,26H,2-3,7,10-14H2,1H3,(H,29,30);3,5-8,14-16,25H,1-2,4,9-13H2,(H,28,29)
InChIKeyYYDBYADGRAWGQV-UHFFFAOYSA-N
XLogP8.61
TPSA119.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (CID 67816337) is 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is Cc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2cccc(F)c2)CC1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(F)c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The InChIKey is YYDBYADGRAWGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2.C23H26FN3O2/c1-17-21(22-15-18(24(29)30)8-9-23(22)26-17)7-2-3-10-27-11-13-28(14-12-27)20-6-4-5-19(25)16-20;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/h4-6,8-9,15-16,26H,2-3,7,10-14H2,1H3,(H,29,30);3,5-8,14-16,25H,1-2,4,9-13H2,(H,28,29).
What are the key properties of 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid has a molecular weight of 804.98 g/mol, XLogP of 8.61, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67816337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).