6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one

C26H32N4O — CID 177373684

IUPAC6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one
SMILESO=C1NCCCc2c1c1ccccc1n2CCN1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C26H32N4O/c31-26-25-22-9-4-5-10-23(22)30(24(25)11-6-13-27-26)20-19-29-17-15-28(16-18-29)14-12-21-7-2-1-3-8-21/h1-5,7-10H,6,11-20H2,(H,27,31)
InChIKeyWKNUFONURZDGJH-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.18
Rot. Bonds6

About 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one

6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one (PubChem CID 177373684) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one.

Molecular Properties

Compound Name6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one
PubChem CID177373684
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one
SMILESO=C1NCCCc2c1c1ccccc1n2CCN1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C26H32N4O/c31-26-25-22-9-4-5-10-23(22)30(24(25)11-6-13-27-26)20-19-29-17-15-28(16-18-29)14-12-21-7-2-1-3-8-21/h1-5,7-10H,6,11-20H2,(H,27,31)
InChIKeyWKNUFONURZDGJH-UHFFFAOYSA-N
XLogP3.18
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one?
The IUPAC name of 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one (CID 177373684) is 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one.
What is the SMILES notation for 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one?
The canonical SMILES for 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one is O=C1NCCCc2c1c1ccccc1n2CCN1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one?
The InChIKey is WKNUFONURZDGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c31-26-25-22-9-4-5-10-23(22)30(24(25)11-6-13-27-26)20-19-29-17-15-28(16-18-29)14-12-21-7-2-1-3-8-21/h1-5,7-10H,6,11-20H2,(H,27,31).
What are the key properties of 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one?
6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one has a molecular weight of 416.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one is sourced from PubChem (CID 177373684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).