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

C37H40ClN5O — CID 163215997

IUPAC3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCCCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H40ClN5O/c1-2-3-7-37-41-36(26-43(37)31-11-15-33(16-12-31)44-32-13-9-30(38)10-14-32)28-18-21-42(22-19-28)20-5-4-6-29-25-40-35-17-8-27(24-39)23-34(29)35/h8-17,23,25-26,28,40H,2-7,18-22H2,1H3
InChIKeyLGHQJOINPWCINO-UHFFFAOYSA-N
MW606.21 g/mol
LogP9.22
Rot. Bonds12

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

3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163215997) has the molecular formula C37H40ClN5O and a molecular weight of 606.21 g/mol. Its IUPAC name is 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID163215997
Molecular FormulaC37H40ClN5O
Molecular Weight606.21 g/mol
Exact Mass605.29
IUPAC Name3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCCCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H40ClN5O/c1-2-3-7-37-41-36(26-43(37)31-11-15-33(16-12-31)44-32-13-9-30(38)10-14-32)28-18-21-42(22-19-28)20-5-4-6-29-25-40-35-17-8-27(24-39)23-34(29)35/h8-17,23,25-26,28,40H,2-7,18-22H2,1H3
InChIKeyLGHQJOINPWCINO-UHFFFAOYSA-N
XLogP9.22
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.21
LogP ≤ 59.22
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-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163215997) is 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-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]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is CCCCc1nc(C2CCN(CCCCc3c[nH]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]-1H-indole-5-carbonitrile?
The InChIKey is LGHQJOINPWCINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O/c1-2-3-7-37-41-36(26-43(37)31-11-15-33(16-12-31)44-32-13-9-30(38)10-14-32)28-18-21-42(22-19-28)20-5-4-6-29-25-40-35-17-8-27(24-39)23-34(29)35/h8-17,23,25-26,28,40H,2-7,18-22H2,1H3.
What are the key properties of 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 606.21 g/mol, XLogP of 9.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163215997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).