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

C49H54N8O4 — CID 67815209

IUPAC3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccccc2C#N)CC1.N#Cc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C25H28N4O2.C24H26N4O2/c1-18-21(22-16-19(25(30)31)9-10-23(22)27-18)7-4-5-11-28-12-14-29(15-13-28)24-8-3-2-6-20(24)17-26;25-16-19-5-1-2-7-23(19)28-13-11-27(12-14-28)10-4-3-6-20-17-26-22-9-8-18(24(29)30)15-21(20)22/h2-3,6,8-10,16,27H,4-5,7,11-15H2,1H3,(H,30,31);1-2,5,7-9,15,17,26H,3-4,6,10-14H2,(H,29,30)
InChIKeyYWYDMDYNEFICFT-UHFFFAOYSA-N
MW819.02 g/mol
LogP8.07
Rot. Bonds14

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

3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (PubChem CID 67815209) has the molecular formula C49H54N8O4 and a molecular weight of 819.02 g/mol. Its IUPAC name is 3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
PubChem CID67815209
Molecular FormulaC49H54N8O4
Molecular Weight819.02 g/mol
Exact Mass818.43
IUPAC Name3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccccc2C#N)CC1.N#Cc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C25H28N4O2.C24H26N4O2/c1-18-21(22-16-19(25(30)31)9-10-23(22)27-18)7-4-5-11-28-12-14-29(15-13-28)24-8-3-2-6-20(24)17-26;25-16-19-5-1-2-7-23(19)28-13-11-27(12-14-28)10-4-3-6-20-17-26-22-9-8-18(24(29)30)15-21(20)22/h2-3,6,8-10,16,27H,4-5,7,11-15H2,1H3,(H,30,31);1-2,5,7-9,15,17,26H,3-4,6,10-14H2,(H,29,30)
InChIKeyYWYDMDYNEFICFT-UHFFFAOYSA-N
XLogP8.07
TPSA166.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 58.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (CID 67815209) is 3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is Cc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccccc2C#N)CC1.N#Cc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(=O)O)cc23)CC1.
What is the InChIKey of 3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The InChIKey is YWYDMDYNEFICFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.C24H26N4O2/c1-18-21(22-16-19(25(30)31)9-10-23(22)27-18)7-4-5-11-28-12-14-29(15-13-28)24-8-3-2-6-20(24)17-26;25-16-19-5-1-2-7-23(19)28-13-11-27(12-14-28)10-4-3-6-20-17-26-22-9-8-18(24(29)30)15-21(20)22/h2-3,6,8-10,16,27H,4-5,7,11-15H2,1H3,(H,30,31);1-2,5,7-9,15,17,26H,3-4,6,10-14H2,(H,29,30).
What are the key properties of 3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid has a molecular weight of 819.02 g/mol, XLogP of 8.07, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67815209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).