3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide

C25H31N5O2 — CID 11259059

IUPAC3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESCC(=O)Nc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1
InChIInChI=1S/C25H31N5O2/c1-18(31)28-21-6-8-22(9-7-21)30-14-12-29(13-15-30)11-3-2-4-20-17-27-24-10-5-19(25(26)32)16-23(20)24/h5-10,16-17,27H,2-4,11-15H2,1H3,(H2,26,32)(H,28,31)
InChIKeyYAHUFCAARVRTSU-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.37
Rot. Bonds8

About 3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide

3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide (PubChem CID 11259059) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide
PubChem CID11259059
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESCC(=O)Nc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1
InChIInChI=1S/C25H31N5O2/c1-18(31)28-21-6-8-22(9-7-21)30-14-12-29(13-15-30)11-3-2-4-20-17-27-24-10-5-19(25(26)32)16-23(20)24/h5-10,16-17,27H,2-4,11-15H2,1H3,(H2,26,32)(H,28,31)
InChIKeyYAHUFCAARVRTSU-UHFFFAOYSA-N
XLogP3.37
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide (CID 11259059) is 3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide is CC(=O)Nc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
The InChIKey is YAHUFCAARVRTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-18(31)28-21-6-8-22(9-7-21)30-14-12-29(13-15-30)11-3-2-4-20-17-27-24-10-5-19(25(26)32)16-23(20)24/h5-10,16-17,27H,2-4,11-15H2,1H3,(H2,26,32)(H,28,31).
What are the key properties of 3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-acetamidophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 11259059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).