4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol

C28H39N3O — CID 118729066

IUPAC4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCC(NCCCCCCCCn3ccc4ccccc43)CC2)cc1
InChIInChI=1S/C28H39N3O/c32-27-13-11-24(12-14-27)23-30-20-16-26(17-21-30)29-18-7-3-1-2-4-8-19-31-22-15-25-9-5-6-10-28(25)31/h5-6,9-15,22,26,29,32H,1-4,7-8,16-21,23H2
InChIKeyCTHQAQXTQVMTHO-UHFFFAOYSA-N
MW433.64 g/mol
LogP5.94
Rot. Bonds12

About 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol

4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol (PubChem CID 118729066) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol
PubChem CID118729066
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCC(NCCCCCCCCn3ccc4ccccc43)CC2)cc1
InChIInChI=1S/C28H39N3O/c32-27-13-11-24(12-14-27)23-30-20-16-26(17-21-30)29-18-7-3-1-2-4-8-19-31-22-15-25-9-5-6-10-28(25)31/h5-6,9-15,22,26,29,32H,1-4,7-8,16-21,23H2
InChIKeyCTHQAQXTQVMTHO-UHFFFAOYSA-N
XLogP5.94
TPSA40.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol (CID 118729066) is 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol is Oc1ccc(CN2CCC(NCCCCCCCCn3ccc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol?
The InChIKey is CTHQAQXTQVMTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O/c32-27-13-11-24(12-14-27)23-30-20-16-26(17-21-30)29-18-7-3-1-2-4-8-19-31-22-15-25-9-5-6-10-28(25)31/h5-6,9-15,22,26,29,32H,1-4,7-8,16-21,23H2.
What are the key properties of 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol?
4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol has a molecular weight of 433.64 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(8-indol-1-yloctylamino)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 118729066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).