3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile

C38H44N4O — CID 168948459

IUPAC3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN3CCC(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C38H44N4O/c39-26-31-8-14-37-36(25-31)35(27-40-37)7-4-20-41-23-18-33(19-24-41)32-10-12-34(13-11-32)38(43)15-9-29-16-21-42(22-17-29)28-30-5-2-1-3-6-30/h1-3,5-6,8,10-14,25,27,29,33,40H,4,7,9,15-24,28H2
InChIKeyHHMWBTKBDANDTR-UHFFFAOYSA-N
MW572.80 g/mol
LogP7.73
Rot. Bonds11

About 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile

3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile (PubChem CID 168948459) has the molecular formula C38H44N4O and a molecular weight of 572.80 g/mol. Its IUPAC name is 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
PubChem CID168948459
Molecular FormulaC38H44N4O
Molecular Weight572.80 g/mol
Exact Mass572.35
IUPAC Name3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN3CCC(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C38H44N4O/c39-26-31-8-14-37-36(25-31)35(27-40-37)7-4-20-41-23-18-33(19-24-41)32-10-12-34(13-11-32)38(43)15-9-29-16-21-42(22-17-29)28-30-5-2-1-3-6-30/h1-3,5-6,8,10-14,25,27,29,33,40H,4,7,9,15-24,28H2
InChIKeyHHMWBTKBDANDTR-UHFFFAOYSA-N
XLogP7.73
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile with MolForge

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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
1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]indole-5-carbonitrile
CID 175873113
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
3-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 58656074
[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412080
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[4-(4-phenylpiperidin-1-yl)butyl]-5-(trifluoromethyl)-1H-indole
CID 70542429

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile (CID 168948459) is 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCN3CCC(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1.
What is the InChIKey of 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile?
The InChIKey is HHMWBTKBDANDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O/c39-26-31-8-14-37-36(25-31)35(27-40-37)7-4-20-41-23-18-33(19-24-41)32-10-12-34(13-11-32)38(43)15-9-29-16-21-42(22-17-29)28-30-5-2-1-3-6-30/h1-3,5-6,8,10-14,25,27,29,33,40H,4,7,9,15-24,28H2.
What are the key properties of 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile?
3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile has a molecular weight of 572.80 g/mol, XLogP of 7.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 168948459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).