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

C36H38ClN5O — CID 163216039

IUPAC3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCC(C)c1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H38ClN5O/c1-25(2)36-40-35(24-42(36)30-9-13-32(14-10-30)43-31-11-7-29(37)8-12-31)27-16-19-41(20-17-27)18-4-3-5-28-23-39-34-15-6-26(22-38)21-33(28)34/h6-15,21,23-25,27,39H,3-5,16-20H2,1-2H3
InChIKeyKXMXOSUJBXRHLQ-UHFFFAOYSA-N
MW592.19 g/mol
LogP9.00
Rot. Bonds10

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

3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163216039) has the molecular formula C36H38ClN5O and a molecular weight of 592.19 g/mol. Its IUPAC name is 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID163216039
Molecular FormulaC36H38ClN5O
Molecular Weight592.19 g/mol
Exact Mass591.28
IUPAC Name3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCC(C)c1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H38ClN5O/c1-25(2)36-40-35(24-42(36)30-9-13-32(14-10-30)43-31-11-7-29(37)8-12-31)27-16-19-41(20-17-27)18-4-3-5-28-23-39-34-15-6-26(22-38)21-33(28)34/h6-15,21,23-25,27,39H,3-5,16-20H2,1-2H3
InChIKeyKXMXOSUJBXRHLQ-UHFFFAOYSA-N
XLogP9.00
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.19
LogP ≤ 59.00
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-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163216039) is 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-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-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is CC(C)c1nc(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-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is KXMXOSUJBXRHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O/c1-25(2)36-40-35(24-42(36)30-9-13-32(14-10-30)43-31-11-7-29(37)8-12-31)27-16-19-41(20-17-27)18-4-3-5-28-23-39-34-15-6-26(22-38)21-33(28)34/h6-15,21,23-25,27,39H,3-5,16-20H2,1-2H3.
What are the key properties of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 592.19 g/mol, XLogP of 9.00, 10 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-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).