2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C27H33N3O2 — CID 10884517

IUPAC2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C27H33N3O2/c1-20(31)22-10-2-3-12-24(22)30-18-16-29(17-19-30)15-5-4-13-27-14-7-9-21-8-6-11-23(25(21)27)28-26(27)32/h2-3,6,8,10-12H,4-5,7,9,13-19H2,1H3,(H,28,32)
InChIKeyCEXWBNJTMYHTQB-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.41
Rot. Bonds7

About 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10884517) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10884517
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C27H33N3O2/c1-20(31)22-10-2-3-12-24(22)30-18-16-29(17-19-30)15-5-4-13-27-14-7-9-21-8-6-11-23(25(21)27)28-26(27)32/h2-3,6,8,10-12H,4-5,7,9,13-19H2,1H3,(H,28,32)
InChIKeyCEXWBNJTMYHTQB-UHFFFAOYSA-N
XLogP4.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10884517) is 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is CC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is CEXWBNJTMYHTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-20(31)22-10-2-3-12-24(22)30-18-16-29(17-19-30)15-5-4-13-27-14-7-9-21-8-6-11-23(25(21)27)28-26(27)32/h2-3,6,8,10-12H,4-5,7,9,13-19H2,1H3,(H,28,32).
What are the key properties of 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 431.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-[4-(2-acetylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10884517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).