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

C47H54F2N6O4 — CID 67812997

IUPAC3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccc(F)cc2)CC1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C23H26FN3O2/c1-17-21(22-16-18(24(29)30)5-10-23(22)26-17)4-2-3-11-27-12-14-28(15-13-27)20-8-6-19(25)7-9-20;24-19-5-7-20(8-6-19)27-13-11-26(12-14-27)10-2-1-3-18-16-25-22-9-4-17(23(28)29)15-21(18)22/h5-10,16,26H,2-4,11-15H2,1H3,(H,29,30);4-9,15-16,25H,1-3,10-14H2,(H,28,29)
InChIKeyWJNQPKMJZHRWNY-UHFFFAOYSA-N
MW804.98 g/mol
LogP8.61
Rot. Bonds14

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

3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (PubChem CID 67812997) has the molecular formula C47H54F2N6O4 and a molecular weight of 804.98 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
PubChem CID67812997
Molecular FormulaC47H54F2N6O4
Molecular Weight804.98 g/mol
Exact Mass804.42
IUPAC Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccc(F)cc2)CC1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C23H26FN3O2/c1-17-21(22-16-18(24(29)30)5-10-23(22)26-17)4-2-3-11-27-12-14-28(15-13-27)20-8-6-19(25)7-9-20;24-19-5-7-20(8-6-19)27-13-11-26(12-14-27)10-2-1-3-18-16-25-22-9-4-17(23(28)29)15-21(18)22/h5-10,16,26H,2-4,11-15H2,1H3,(H,29,30);4-9,15-16,25H,1-3,10-14H2,(H,28,29)
InChIKeyWJNQPKMJZHRWNY-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-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (CID 67812997) is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is Cc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccc(F)cc2)CC1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The InChIKey is WJNQPKMJZHRWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2.C23H26FN3O2/c1-17-21(22-16-18(24(29)30)5-10-23(22)26-17)4-2-3-11-27-12-14-28(15-13-27)20-8-6-19(25)7-9-20;24-19-5-7-20(8-6-19)27-13-11-26(12-14-27)10-2-1-3-18-16-25-22-9-4-17(23(28)29)15-21(18)22/h5-10,16,26H,2-4,11-15H2,1H3,(H,29,30);4-9,15-16,25H,1-3,10-14H2,(H,28,29).
What are the key properties of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-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-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67812997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).