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

C35H39N5O — CID 166632616

IUPAC3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C35H39N5O/c36-23-29-6-12-34-33(22-29)31(24-37-34)26-39-18-20-40(21-19-39)32-10-8-30(9-11-32)35(41)13-7-27-14-16-38(17-15-27)25-28-4-2-1-3-5-28/h1-6,8-12,22,24,27,37H,7,13-21,25-26H2
InChIKeyNEOYLLZSBNOOOC-UHFFFAOYSA-N
MW545.73 g/mol
LogP6.24
Rot. Bonds9

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

3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (PubChem CID 166632616) has the molecular formula C35H39N5O and a molecular weight of 545.73 g/mol. Its IUPAC name is 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
PubChem CID166632616
Molecular FormulaC35H39N5O
Molecular Weight545.73 g/mol
Exact Mass545.32
IUPAC Name3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C35H39N5O/c36-23-29-6-12-34-33(22-29)31(24-37-34)26-39-18-20-40(21-19-39)32-10-8-30(9-11-32)35(41)13-7-27-14-16-38(17-15-27)25-28-4-2-1-3-5-28/h1-6,8-12,22,24,27,37H,7,13-21,25-26H2
InChIKeyNEOYLLZSBNOOOC-UHFFFAOYSA-N
XLogP6.24
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-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-[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
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-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid
CID 18382024
1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]indole-5-carbonitrile
CID 175873113
3-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 58656074
1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079
2-(1-benzylpiperidin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 10406365
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(5-methyl-1H-indol-3-yl)acetamide
CID 143148058

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (CID 166632616) is 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1.
What is the InChIKey of 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The InChIKey is NEOYLLZSBNOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O/c36-23-29-6-12-34-33(22-29)31(24-37-34)26-39-18-20-40(21-19-39)32-10-8-30(9-11-32)35(41)13-7-27-14-16-38(17-15-27)25-28-4-2-1-3-5-28/h1-6,8-12,22,24,27,37H,7,13-21,25-26H2.
What are the key properties of 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile has a molecular weight of 545.73 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 166632616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).