3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile

C40H46ClN5O — CID 163215995

IUPAC3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile
SMILESCCCCc1nc(C2CCN(CCCCc3cn(CCC)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C40H46ClN5O/c1-3-5-9-40-43-38(29-46(40)34-13-17-36(18-14-34)47-35-15-11-33(41)12-16-35)31-20-24-44(25-21-31)23-7-6-8-32-28-45(22-4-2)39-19-10-30(27-42)26-37(32)39/h10-19,26,28-29,31H,3-9,20-25H2,1-2H3
InChIKeySSPBSCGKKAGMQQ-UHFFFAOYSA-N
MW648.30 g/mol
LogP10.10
Rot. Bonds14

About 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile

3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile (PubChem CID 163215995) has the molecular formula C40H46ClN5O and a molecular weight of 648.30 g/mol. Its IUPAC name is 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile
PubChem CID163215995
Molecular FormulaC40H46ClN5O
Molecular Weight648.30 g/mol
Exact Mass647.34
IUPAC Name3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile
SMILESCCCCc1nc(C2CCN(CCCCc3cn(CCC)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C40H46ClN5O/c1-3-5-9-40-43-38(29-46(40)34-13-17-36(18-14-34)47-35-15-11-33(41)12-16-35)31-20-24-44(25-21-31)23-7-6-8-32-28-45(22-4-2)39-19-10-30(27-42)26-37(32)39/h10-19,26,28-29,31H,3-9,20-25H2,1-2H3
InChIKeySSPBSCGKKAGMQQ-UHFFFAOYSA-N
XLogP10.10
TPSA59.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.30
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile
CID 163216007
1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile
CID 175711819
3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 163216029
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216018
3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile
CID 163216019
1-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-cyclohexylimidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile
CID 175711818
4-[3-(5-ethoxy-1-propylindol-3-yl)propyl]morpholine
CID 170871037
3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 59699189
2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile
CID 174698681
1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine
CID 21188553
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
4-(4-chlorophenyl)-1-pentylpiperidine
CID 66635369

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile (CID 163215995) is 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile is CCCCc1nc(C2CCN(CCCCc3cn(CCC)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile?
The InChIKey is SSPBSCGKKAGMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClN5O/c1-3-5-9-40-43-38(29-46(40)34-13-17-36(18-14-34)47-35-15-11-33(41)12-16-35)31-20-24-44(25-21-31)23-7-6-8-32-28-45(22-4-2)39-19-10-30(27-42)26-37(32)39/h10-19,26,28-29,31H,3-9,20-25H2,1-2H3.
What are the key properties of 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile?
3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile has a molecular weight of 648.30 g/mol, XLogP of 10.10, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile is sourced from PubChem (CID 163215995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).