3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile

C38H42ClN5O — CID 163216047

IUPAC3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCCCCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C38H42ClN5O/c1-2-3-4-8-38-42-37(27-44(38)32-12-16-34(17-13-32)45-33-14-10-31(39)11-15-33)29-19-22-43(23-20-29)21-6-5-7-30-26-41-36-18-9-28(25-40)24-35(30)36/h9-18,24,26-27,29,41H,2-8,19-23H2,1H3
InChIKeyLFUPRBFRFFKQCQ-UHFFFAOYSA-N
MW620.24 g/mol
LogP9.61
Rot. Bonds13

About 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163216047) has the molecular formula C38H42ClN5O and a molecular weight of 620.24 g/mol. Its IUPAC name is 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID163216047
Molecular FormulaC38H42ClN5O
Molecular Weight620.24 g/mol
Exact Mass619.31
IUPAC Name3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCCCCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C38H42ClN5O/c1-2-3-4-8-38-42-37(27-44(38)32-12-16-34(17-13-32)45-33-14-10-31(39)11-15-33)29-19-22-43(23-20-29)21-6-5-7-30-26-41-36-18-9-28(25-40)24-35(30)36/h9-18,24,26-27,29,41H,2-8,19-23H2,1H3
InChIKeyLFUPRBFRFFKQCQ-UHFFFAOYSA-N
XLogP9.61
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.24
LogP ≤ 59.61
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-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163216047) is 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is CCCCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is LFUPRBFRFFKQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN5O/c1-2-3-4-8-38-42-37(27-44(38)32-12-16-34(17-13-32)45-33-14-10-31(39)11-15-33)29-19-22-43(23-20-29)21-6-5-7-30-26-41-36-18-9-28(25-40)24-35(30)36/h9-18,24,26-27,29,41H,2-8,19-23H2,1H3.
What are the key properties of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 620.24 g/mol, XLogP of 9.61, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).