3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one

C38H48N4O2 — CID 166629312

IUPAC3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
SMILESCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C38H48N4O2/c1-44-35-15-16-37-36(27-35)33(28-39-37)9-5-6-20-40-23-25-42(26-24-40)34-13-11-32(12-14-34)38(43)17-10-30-18-21-41(22-19-30)29-31-7-3-2-4-8-31/h2-4,7-8,11-16,27-28,30,39H,5-6,9-10,17-26,29H2,1H3
InChIKeySOVSUZGCOSBSLP-UHFFFAOYSA-N
MW592.83 g/mol
LogP7.20
Rot. Bonds13

About 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one

3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one (PubChem CID 166629312) has the molecular formula C38H48N4O2 and a molecular weight of 592.83 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
PubChem CID166629312
Molecular FormulaC38H48N4O2
Molecular Weight592.83 g/mol
Exact Mass592.38
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
SMILESCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C38H48N4O2/c1-44-35-15-16-37-36(27-35)33(28-39-37)9-5-6-20-40-23-25-42(26-24-40)34-13-11-32(12-14-34)38(43)17-10-30-18-21-41(22-19-30)29-31-7-3-2-4-8-31/h2-4,7-8,11-16,27-28,30,39H,5-6,9-10,17-26,29H2,1H3
InChIKeySOVSUZGCOSBSLP-UHFFFAOYSA-N
XLogP7.20
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one (CID 166629312) is 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one is COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one?
The InChIKey is SOVSUZGCOSBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O2/c1-44-35-15-16-37-36(27-35)33(28-39-37)9-5-6-20-40-23-25-42(26-24-40)34-13-11-32(12-14-34)38(43)17-10-30-18-21-41(22-19-30)29-31-7-3-2-4-8-31/h2-4,7-8,11-16,27-28,30,39H,5-6,9-10,17-26,29H2,1H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one has a molecular weight of 592.83 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 166629312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).