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

C36H38ClN5O — CID 163216029

IUPAC3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESCCCCc1nc(C2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H38ClN5O/c1-2-3-6-36-40-35(25-42(36)30-10-14-32(15-11-30)43-31-12-8-29(37)9-13-31)27-17-20-41(21-18-27)19-4-5-28-24-39-34-16-7-26(23-38)22-33(28)34/h7-16,22,24-25,27,39H,2-6,17-21H2,1H3
InChIKeyWPWGWTTZNKJJTF-UHFFFAOYSA-N
MW592.19 g/mol
LogP8.83
Rot. Bonds11

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

3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile (PubChem CID 163216029) has the molecular formula C36H38ClN5O and a molecular weight of 592.19 g/mol. Its IUPAC name is 3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
PubChem CID163216029
Molecular FormulaC36H38ClN5O
Molecular Weight592.19 g/mol
Exact Mass591.28
IUPAC Name3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESCCCCc1nc(C2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H38ClN5O/c1-2-3-6-36-40-35(25-42(36)30-10-14-32(15-11-30)43-31-12-8-29(37)9-13-31)27-17-20-41(21-18-27)19-4-5-28-24-39-34-16-7-26(23-38)22-33(28)34/h7-16,22,24-25,27,39H,2-6,17-21H2,1H3
InChIKeyWPWGWTTZNKJJTF-UHFFFAOYSA-N
XLogP8.83
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.19
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile (CID 163216029) is 3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile is CCCCc1nc(C2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile?
The InChIKey is WPWGWTTZNKJJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O/c1-2-3-6-36-40-35(25-42(36)30-10-14-32(15-11-30)43-31-12-8-29(37)9-13-31)27-17-20-41(21-18-27)19-4-5-28-24-39-34-16-7-26(23-38)22-33(28)34/h7-16,22,24-25,27,39H,2-6,17-21H2,1H3.
What are the key properties of 3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile?
3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile has a molecular weight of 592.19 g/mol, XLogP of 8.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).