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

C37H45BrN4O — CID 166633146

IUPAC3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C37H45BrN4O/c38-33-12-15-36-35(26-33)32(27-39-36)8-4-5-19-40-22-24-42(25-23-40)34-13-10-31(11-14-34)37(43)16-9-29-17-20-41(21-18-29)28-30-6-2-1-3-7-30/h1-3,6-7,10-15,26-27,29,39H,4-5,8-9,16-25,28H2
InChIKeyYBNPWOYOYCFQFX-UHFFFAOYSA-N
MW641.70 g/mol
LogP7.95
Rot. Bonds12

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

3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one (PubChem CID 166633146) has the molecular formula C37H45BrN4O and a molecular weight of 641.70 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-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-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
PubChem CID166633146
Molecular FormulaC37H45BrN4O
Molecular Weight641.70 g/mol
Exact Mass640.28
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C37H45BrN4O/c38-33-12-15-36-35(26-33)32(27-39-36)8-4-5-19-40-22-24-42(25-23-40)34-13-10-31(11-14-34)37(43)16-9-29-17-20-41(21-18-29)28-30-6-2-1-3-7-30/h1-3,6-7,10-15,26-27,29,39H,4-5,8-9,16-25,28H2
InChIKeyYBNPWOYOYCFQFX-UHFFFAOYSA-N
XLogP7.95
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163196365
3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 166625247
3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
CID 166632616
3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 166631374
3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 168948459
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 19797312
3-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
CID 57302731
3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole
CID 18330282
[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70064532

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-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-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one (CID 166633146) is 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-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-bromo-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-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one is O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(Br)cc34)CC2)cc1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one?
The InChIKey is YBNPWOYOYCFQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45BrN4O/c38-33-12-15-36-35(26-33)32(27-39-36)8-4-5-19-40-22-24-42(25-23-40)34-13-10-31(11-14-34)37(43)16-9-29-17-20-41(21-18-29)28-30-6-2-1-3-7-30/h1-3,6-7,10-15,26-27,29,39H,4-5,8-9,16-25,28H2.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one has a molecular weight of 641.70 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 166633146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).