4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one

C25H29IN4O — CID 70805246

IUPAC4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one
SMILESCn1c2c(c3ccc(N4CCN(CCc5ccc(I)cc5)CC4=O)cc31)CCNCC2
InChIInChI=1S/C25H29IN4O/c1-28-23-9-12-27-11-8-22(23)21-7-6-20(16-24(21)28)30-15-14-29(17-25(30)31)13-10-18-2-4-19(26)5-3-18/h2-7,16,27H,8-15,17H2,1H3
InChIKeyOJBUIIRYZTULTA-UHFFFAOYSA-N
MW528.44 g/mol
LogP3.36
Rot. Bonds4

About 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one

4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one (PubChem CID 70805246) has the molecular formula C25H29IN4O and a molecular weight of 528.44 g/mol. Its IUPAC name is 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one
PubChem CID70805246
Molecular FormulaC25H29IN4O
Molecular Weight528.44 g/mol
Exact Mass528.14
IUPAC Name4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one
SMILESCn1c2c(c3ccc(N4CCN(CCc5ccc(I)cc5)CC4=O)cc31)CCNCC2
InChIInChI=1S/C25H29IN4O/c1-28-23-9-12-27-11-8-22(23)21-7-6-20(16-24(21)28)30-15-14-29(17-25(30)31)13-10-18-2-4-19(26)5-3-18/h2-7,16,27H,8-15,17H2,1H3
InChIKeyOJBUIIRYZTULTA-UHFFFAOYSA-N
XLogP3.36
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one?
The IUPAC name of 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one (CID 70805246) is 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one.
What is the SMILES notation for 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one?
The canonical SMILES for 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one is Cn1c2c(c3ccc(N4CCN(CCc5ccc(I)cc5)CC4=O)cc31)CCNCC2.
What is the InChIKey of 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one?
The InChIKey is OJBUIIRYZTULTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29IN4O/c1-28-23-9-12-27-11-8-22(23)21-7-6-20(16-24(21)28)30-15-14-29(17-25(30)31)13-10-18-2-4-19(26)5-3-18/h2-7,16,27H,8-15,17H2,1H3.
What are the key properties of 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one?
4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one has a molecular weight of 528.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one is sourced from PubChem (CID 70805246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).