1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

C25H30N4O — CID 25161253

IUPAC1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
SMILESCC(c1ccccc1)N1CCN(C(=O)CN2CCc3c([nH]c4ccccc34)C2)CC1
InChIInChI=1S/C25H30N4O/c1-19(20-7-3-2-4-8-20)28-13-15-29(16-14-28)25(30)18-27-12-11-22-21-9-5-6-10-23(21)26-24(22)17-27/h2-10,19,26H,11-18H2,1H3
InChIKeySMWBEOKRDJWCEI-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.43
Rot. Bonds4

About 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (PubChem CID 25161253) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
PubChem CID25161253
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
SMILESCC(c1ccccc1)N1CCN(C(=O)CN2CCc3c([nH]c4ccccc34)C2)CC1
InChIInChI=1S/C25H30N4O/c1-19(20-7-3-2-4-8-20)28-13-15-29(16-14-28)25(30)18-27-12-11-22-21-9-5-6-10-23(21)26-24(22)17-27/h2-10,19,26H,11-18H2,1H3
InChIKeySMWBEOKRDJWCEI-UHFFFAOYSA-N
XLogP3.43
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.43
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

2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 45353115
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
CID 25336879
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
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
1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 95218444
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 136550652
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The IUPAC name of 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (CID 25161253) is 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.
What is the SMILES notation for 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The canonical SMILES for 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is CC(c1ccccc1)N1CCN(C(=O)CN2CCc3c([nH]c4ccccc34)C2)CC1.
What is the InChIKey of 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The InChIKey is SMWBEOKRDJWCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-19(20-7-3-2-4-8-20)28-13-15-29(16-14-28)25(30)18-27-12-11-22-21-9-5-6-10-23(21)26-24(22)17-27/h2-10,19,26H,11-18H2,1H3.
What are the key properties of 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone has a molecular weight of 402.54 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is sourced from PubChem (CID 25161253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).