3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole

C28H31N3O — CID 10113204

IUPAC3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole
SMILESc1ccc(Oc2ccccc2N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C28H31N3O/c1-2-11-24(12-3-1)32-28-16-7-6-15-27(28)31-20-18-30(19-21-31)17-9-8-10-23-22-29-26-14-5-4-13-25(23)26/h1-7,11-16,22,29H,8-10,17-21H2
InChIKeyQEZZAYHWJOLDBB-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.11
Rot. Bonds8

About 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole

3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole (PubChem CID 10113204) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole
PubChem CID10113204
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole
SMILESc1ccc(Oc2ccccc2N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C28H31N3O/c1-2-11-24(12-3-1)32-28-16-7-6-15-27(28)31-20-18-30(19-21-31)17-9-8-10-23-22-29-26-14-5-4-13-25(23)26/h1-7,11-16,22,29H,8-10,17-21H2
InChIKeyQEZZAYHWJOLDBB-UHFFFAOYSA-N
XLogP6.11
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]-N,N-dimethylaniline
CID 10298788
5-iodo-3-[3-[4-(2-phenoxyphenyl)piperazin-1-yl]propyl]-1H-indole
CID 10143502
3-[2-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-N,N-dimethylaniline
CID 10226137
3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 10276872
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
CID 11464426
6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 10164181
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
3-[4-[4-[4-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indole
CID 86678034
4-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methylphenyl]morpholine
CID 10295535
3-[4-[4-(5-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole
CID 135178455

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole (CID 10113204) is 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole is c1ccc(Oc2ccccc2N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole?
The InChIKey is QEZZAYHWJOLDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-2-11-24(12-3-1)32-28-16-7-6-15-27(28)31-20-18-30(19-21-31)17-9-8-10-23-22-29-26-14-5-4-13-25(23)26/h1-7,11-16,22,29H,8-10,17-21H2.
What are the key properties of 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole?
3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole has a molecular weight of 425.58 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 10113204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).