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

C26H33N3O — CID 11825614

IUPAC2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C26H33N3O/c1-20-8-2-3-12-23(20)29-18-16-28(17-19-29)15-5-4-13-26-14-7-10-21-9-6-11-22(24(21)26)27-25(26)30/h2-3,6,8-9,11-12H,4-5,7,10,13-19H2,1H3,(H,27,30)
InChIKeyFIFATSPXNYZZFM-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.51
Rot. Bonds6

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

2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 11825614) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID11825614
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C26H33N3O/c1-20-8-2-3-12-23(20)29-18-16-28(17-19-29)15-5-4-13-26-14-7-10-21-9-6-11-22(24(21)26)27-25(26)30/h2-3,6,8-9,11-12H,4-5,7,10,13-19H2,1H3,(H,27,30)
InChIKeyFIFATSPXNYZZFM-UHFFFAOYSA-N
XLogP4.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 11825614) is 2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is Cc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is FIFATSPXNYZZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-20-8-2-3-12-23(20)29-18-16-28(17-19-29)15-5-4-13-26-14-7-10-21-9-6-11-22(24(21)26)27-25(26)30/h2-3,6,8-9,11-12H,4-5,7,10,13-19H2,1H3,(H,27,30).
What are the key properties of 2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 403.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 11825614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).