1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one

C27H32N4O2 — CID 86874951

IUPAC1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)CC1
InChIInChI=1S/C27H32N4O2/c32-26(12-6-9-21-7-2-1-3-8-21)30-17-15-29(16-18-30)20-27(33)31-14-13-25-23(19-31)22-10-4-5-11-24(22)28-25/h1-5,7-8,10-11,28H,6,9,12-20H2
InChIKeyPISYGFUAUKSOJS-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.22
Rot. Bonds6

About 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one

1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one (PubChem CID 86874951) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
PubChem CID86874951
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)CC1
InChIInChI=1S/C27H32N4O2/c32-26(12-6-9-21-7-2-1-3-8-21)30-17-15-29(16-18-30)20-27(33)31-14-13-25-23(19-31)22-10-4-5-11-24(22)28-25/h1-5,7-8,10-11,28H,6,9,12-20H2
InChIKeyPISYGFUAUKSOJS-UHFFFAOYSA-N
XLogP3.22
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
4-(1H-indol-3-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 17467441
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86879179
N-hydroxy-8-oxo-8-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)octanamide
CID 155670972
N-hydroxy-6-oxo-6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexanamide
CID 155670974
1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidine-4-carboxamide
CID 933647
2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30863873
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86895266
3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 18138701
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one (CID 86874951) is 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)CC1.
What is the InChIKey of 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one?
The InChIKey is PISYGFUAUKSOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c32-26(12-6-9-21-7-2-1-3-8-21)30-17-15-29(16-18-30)20-27(33)31-14-13-25-23(19-31)22-10-4-5-11-24(22)28-25/h1-5,7-8,10-11,28H,6,9,12-20H2.
What are the key properties of 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one?
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one has a molecular weight of 444.58 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 86874951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).