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

C49H54N8O4 — CID 67816263

IUPAC3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccc(C#N)cc2)CC1.N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1
InChIInChI=1S/C25H28N4O2.C24H26N4O2/c1-18-22(23-16-20(25(30)31)7-10-24(23)27-18)4-2-3-11-28-12-14-29(15-13-28)21-8-5-19(17-26)6-9-21;25-16-18-4-7-21(8-5-18)28-13-11-27(12-14-28)10-2-1-3-20-17-26-23-9-6-19(24(29)30)15-22(20)23/h5-10,16,27H,2-4,11-15H2,1H3,(H,30,31);4-9,15,17,26H,1-3,10-14H2,(H,29,30)
InChIKeyOOPBRJAKYCRBGZ-UHFFFAOYSA-N
MW819.02 g/mol
LogP8.07
Rot. Bonds14

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

3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (PubChem CID 67816263) has the molecular formula C49H54N8O4 and a molecular weight of 819.02 g/mol. Its IUPAC name is 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
PubChem CID67816263
Molecular FormulaC49H54N8O4
Molecular Weight819.02 g/mol
Exact Mass818.43
IUPAC Name3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccc(C#N)cc2)CC1.N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1
InChIInChI=1S/C25H28N4O2.C24H26N4O2/c1-18-22(23-16-20(25(30)31)7-10-24(23)27-18)4-2-3-11-28-12-14-29(15-13-28)21-8-5-19(17-26)6-9-21;25-16-18-4-7-21(8-5-18)28-13-11-27(12-14-28)10-2-1-3-20-17-26-23-9-6-19(24(29)30)15-22(20)23/h5-10,16,27H,2-4,11-15H2,1H3,(H,30,31);4-9,15,17,26H,1-3,10-14H2,(H,29,30)
InChIKeyOOPBRJAKYCRBGZ-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-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (CID 67816263) is 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is Cc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2ccc(C#N)cc2)CC1.N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The InChIKey is OOPBRJAKYCRBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.C24H26N4O2/c1-18-22(23-16-20(25(30)31)7-10-24(23)27-18)4-2-3-11-28-12-14-29(15-13-28)21-8-5-19(17-26)6-9-21;25-16-18-4-7-21(8-5-18)28-13-11-27(12-14-28)10-2-1-3-20-17-26-23-9-6-19(24(29)30)15-22(20)23/h5-10,16,27H,2-4,11-15H2,1H3,(H,30,31);4-9,15,17,26H,1-3,10-14H2,(H,29,30).
What are the key properties of 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-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-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67816263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).