4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid

C38H45NO4 — CID 67841657

IUPAC4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid
SMILESCCCCC(Oc1ccc(C(=O)c2cn(C(CC)CCC(=O)O)c3ccccc23)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C38H45NO4/c1-3-5-15-36(29-18-16-28(17-19-29)27-11-7-6-8-12-27)43-32-23-20-30(21-24-32)38(42)34-26-39(31(4-2)22-25-37(40)41)35-14-10-9-13-33(34)35/h9-10,13-14,16-21,23-24,26-27,31,36H,3-8,11-12,15,22,25H2,1-2H3,(H,40,41)
InChIKeyMGOSDPYTZOTJFQ-UHFFFAOYSA-N
MW579.78 g/mol
LogP10.05
Rot. Bonds14

About 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid

4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid (PubChem CID 67841657) has the molecular formula C38H45NO4 and a molecular weight of 579.78 g/mol. Its IUPAC name is 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid
PubChem CID67841657
Molecular FormulaC38H45NO4
Molecular Weight579.78 g/mol
Exact Mass579.33
IUPAC Name4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid
SMILESCCCCC(Oc1ccc(C(=O)c2cn(C(CC)CCC(=O)O)c3ccccc23)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C38H45NO4/c1-3-5-15-36(29-18-16-28(17-19-29)27-11-7-6-8-12-27)43-32-23-20-30(21-24-32)38(42)34-26-39(31(4-2)22-25-37(40)41)35-14-10-9-13-33(34)35/h9-10,13-14,16-21,23-24,26-27,31,36H,3-8,11-12,15,22,25H2,1-2H3,(H,40,41)
InChIKeyMGOSDPYTZOTJFQ-UHFFFAOYSA-N
XLogP10.05
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid?
The IUPAC name of 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid (CID 67841657) is 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid.
What is the SMILES notation for 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid?
The canonical SMILES for 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid is CCCCC(Oc1ccc(C(=O)c2cn(C(CC)CCC(=O)O)c3ccccc23)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid?
The InChIKey is MGOSDPYTZOTJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO4/c1-3-5-15-36(29-18-16-28(17-19-29)27-11-7-6-8-12-27)43-32-23-20-30(21-24-32)38(42)34-26-39(31(4-2)22-25-37(40)41)35-14-10-9-13-33(34)35/h9-10,13-14,16-21,23-24,26-27,31,36H,3-8,11-12,15,22,25H2,1-2H3,(H,40,41).
What are the key properties of 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid?
4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid has a molecular weight of 579.78 g/mol, XLogP of 10.05, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(4-cyclohexylphenyl)pentoxy]benzoyl]indol-1-yl]hexanoic acid is sourced from PubChem (CID 67841657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).