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

C47H54F2N6O4 — CID 67817459

IUPAC3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccccc2F)CC1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C23H26FN3O2/c1-17-19(20-16-18(24(29)30)9-10-22(20)26-17)6-4-5-11-27-12-14-28(15-13-27)23-8-3-2-7-21(23)25;24-20-6-1-2-7-22(20)27-13-11-26(12-14-27)10-4-3-5-18-16-25-21-9-8-17(23(28)29)15-19(18)21/h2-3,7-10,16,26H,4-6,11-15H2,1H3,(H,29,30);1-2,6-9,15-16,25H,3-5,10-14H2,(H,28,29)
InChIKeyQVTNGNGCIOKJJE-UHFFFAOYSA-N
MW804.98 g/mol
LogP8.61
Rot. Bonds14

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

3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (PubChem CID 67817459) has the molecular formula C47H54F2N6O4 and a molecular weight of 804.98 g/mol. Its IUPAC name is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
PubChem CID67817459
Molecular FormulaC47H54F2N6O4
Molecular Weight804.98 g/mol
Exact Mass804.42
IUPAC Name3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccccc2F)CC1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C23H26FN3O2/c1-17-19(20-16-18(24(29)30)9-10-22(20)26-17)6-4-5-11-27-12-14-28(15-13-27)23-8-3-2-7-21(23)25;24-20-6-1-2-7-22(20)27-13-11-26(12-14-27)10-4-3-5-18-16-25-21-9-8-17(23(28)29)15-19(18)21/h2-3,7-10,16,26H,4-6,11-15H2,1H3,(H,29,30);1-2,6-9,15-16,25H,3-5,10-14H2,(H,28,29)
InChIKeyQVTNGNGCIOKJJE-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'}

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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-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (CID 67817459) is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is Cc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccccc2F)CC1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The InChIKey is QVTNGNGCIOKJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2.C23H26FN3O2/c1-17-19(20-16-18(24(29)30)9-10-22(20)26-17)6-4-5-11-27-12-14-28(15-13-27)23-8-3-2-7-21(23)25;24-20-6-1-2-7-22(20)27-13-11-26(12-14-27)10-4-3-5-18-16-25-21-9-8-17(23(28)29)15-19(18)21/h2-3,7-10,16,26H,4-6,11-15H2,1H3,(H,29,30);1-2,6-9,15-16,25H,3-5,10-14H2,(H,28,29).
What are the key properties of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-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-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67817459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).