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

C49H54N8O4 — CID 67816731

IUPAC3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2cccc(C#N)c2)CC1.N#Cc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)c1
InChIInChI=1S/C25H28N4O2.C24H26N4O2/c1-18-22(23-16-20(25(30)31)8-9-24(23)27-18)7-2-3-10-28-11-13-29(14-12-28)21-6-4-5-19(15-21)17-26;25-16-18-4-3-6-21(14-18)28-12-10-27(11-13-28)9-2-1-5-20-17-26-23-8-7-19(24(29)30)15-22(20)23/h4-6,8-9,15-16,27H,2-3,7,10-14H2,1H3,(H,30,31);3-4,6-8,14-15,17,26H,1-2,5,9-13H2,(H,29,30)
InChIKeySNLZSMMIOHDPOC-UHFFFAOYSA-N
MW819.02 g/mol
LogP8.07
Rot. Bonds14

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

3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (PubChem CID 67816731) has the molecular formula C49H54N8O4 and a molecular weight of 819.02 g/mol. Its IUPAC name is 3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
PubChem CID67816731
Molecular FormulaC49H54N8O4
Molecular Weight819.02 g/mol
Exact Mass818.43
IUPAC Name3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2cccc(C#N)c2)CC1.N#Cc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)c1
InChIInChI=1S/C25H28N4O2.C24H26N4O2/c1-18-22(23-16-20(25(30)31)8-9-24(23)27-18)7-2-3-10-28-11-13-29(14-12-28)21-6-4-5-19(15-21)17-26;25-16-18-4-3-6-21(14-18)28-12-10-27(11-13-28)9-2-1-5-20-17-26-23-8-7-19(24(29)30)15-22(20)23/h4-6,8-9,15-16,27H,2-3,7,10-14H2,1H3,(H,30,31);3-4,6-8,14-15,17,26H,1-2,5,9-13H2,(H,29,30)
InChIKeySNLZSMMIOHDPOC-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-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (CID 67816731) is 3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is Cc1[nH]c2ccc(C(=O)O)cc2c1CCCCN1CCN(c2cccc(C#N)c2)CC1.N#Cc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)c1.
What is the InChIKey of 3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The InChIKey is SNLZSMMIOHDPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.C24H26N4O2/c1-18-22(23-16-20(25(30)31)8-9-24(23)27-18)7-2-3-10-28-11-13-29(14-12-28)21-6-4-5-19(15-21)17-26;25-16-18-4-3-6-21(14-18)28-12-10-27(11-13-28)9-2-1-5-20-17-26-23-8-7-19(24(29)30)15-22(20)23/h4-6,8-9,15-16,27H,2-3,7,10-14H2,1H3,(H,30,31);3-4,6-8,14-15,17,26H,1-2,5,9-13H2,(H,29,30).
What are the key properties of 3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-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-(3-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67816731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).