6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one

C27H34N4O — CID 177373671

IUPAC6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one
SMILESO=C1NCCCc2c1c1ccccc1n2CCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4O/c32-27-26-23-11-4-5-12-24(23)31(25(26)13-8-14-28-27)16-7-6-15-29-17-19-30(20-18-29)21-22-9-2-1-3-10-22/h1-5,9-12H,6-8,13-21H2,(H,28,32)
InChIKeyPLKLZBIBPKCLHO-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.92
Rot. Bonds7

About 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one

6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one (PubChem CID 177373671) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one.

Molecular Properties

Compound Name6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one
PubChem CID177373671
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one
SMILESO=C1NCCCc2c1c1ccccc1n2CCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4O/c32-27-26-23-11-4-5-12-24(23)31(25(26)13-8-14-28-27)16-7-6-15-29-17-19-30(20-18-29)21-22-9-2-1-3-10-22/h1-5,9-12H,6-8,13-21H2,(H,28,32)
InChIKeyPLKLZBIBPKCLHO-UHFFFAOYSA-N
XLogP3.92
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.92
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 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one?
The IUPAC name of 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one (CID 177373671) is 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one.
What is the SMILES notation for 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one?
The canonical SMILES for 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one is O=C1NCCCc2c1c1ccccc1n2CCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one?
The InChIKey is PLKLZBIBPKCLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c32-27-26-23-11-4-5-12-24(23)31(25(26)13-8-14-28-27)16-7-6-15-29-17-19-30(20-18-29)21-22-9-2-1-3-10-22/h1-5,9-12H,6-8,13-21H2,(H,28,32).
What are the key properties of 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one?
6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one has a molecular weight of 430.60 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one is sourced from PubChem (CID 177373671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).