4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile

C36H34ClN3O3 — CID 142720901

IUPAC4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile
SMILESCCN(CC)CCCOc1ccc(C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccc(Oc4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C36H34ClN3O3/c1-3-39(4-2)20-5-21-42-30-14-10-28(11-15-30)36(41)34-25-40(24-27-8-6-26(23-38)7-9-27)35-19-18-32(22-33(34)35)43-31-16-12-29(37)13-17-31/h6-19,22,25H,3-5,20-21,24H2,1-2H3
InChIKeyWWZUGCJRCUIUKP-UHFFFAOYSA-N
MW592.14 g/mol
LogP8.35
Rot. Bonds13

About 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile

4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile (PubChem CID 142720901) has the molecular formula C36H34ClN3O3 and a molecular weight of 592.14 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile
PubChem CID142720901
Molecular FormulaC36H34ClN3O3
Molecular Weight592.14 g/mol
Exact Mass591.23
IUPAC Name4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile
SMILESCCN(CC)CCCOc1ccc(C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccc(Oc4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C36H34ClN3O3/c1-3-39(4-2)20-5-21-42-30-14-10-28(11-15-30)36(41)34-25-40(24-27-8-6-26(23-38)7-9-27)35-19-18-32(22-33(34)35)43-31-16-12-29(37)13-17-31/h6-19,22,25H,3-5,20-21,24H2,1-2H3
InChIKeyWWZUGCJRCUIUKP-UHFFFAOYSA-N
XLogP8.35
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 58.35
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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile (CID 142720901) is 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile is CCN(CC)CCCOc1ccc(C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccc(Oc4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is WWZUGCJRCUIUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN3O3/c1-3-39(4-2)20-5-21-42-30-14-10-28(11-15-30)36(41)34-25-40(24-27-8-6-26(23-38)7-9-27)35-19-18-32(22-33(34)35)43-31-16-12-29(37)13-17-31/h6-19,22,25H,3-5,20-21,24H2,1-2H3.
What are the key properties of 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile?
4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 592.14 g/mol, XLogP of 8.35, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142720901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).