2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid

C37H37NO5 — CID 42625955

IUPAC2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid
SMILESCCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C37H37NO5/c1-4-10-29-25-30(35(39)28-17-15-27(16-18-28)26-11-6-5-7-12-26)19-20-33(29)42-24-9-22-38-23-21-31-32(38)13-8-14-34(31)43-37(2,3)36(40)41/h5-8,11-21,23,25H,4,9-10,22,24H2,1-3H3,(H,40,41)
InChIKeyWYIDWASMEIZPJM-UHFFFAOYSA-N
MW575.71 g/mol
LogP8.20
Rot. Bonds13

About 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid

2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid (PubChem CID 42625955) has the molecular formula C37H37NO5 and a molecular weight of 575.71 g/mol. Its IUPAC name is 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid
PubChem CID42625955
Molecular FormulaC37H37NO5
Molecular Weight575.71 g/mol
Exact Mass575.27
IUPAC Name2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid
SMILESCCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C37H37NO5/c1-4-10-29-25-30(35(39)28-17-15-27(16-18-28)26-11-6-5-7-12-26)19-20-33(29)42-24-9-22-38-23-21-31-32(38)13-8-14-34(31)43-37(2,3)36(40)41/h5-8,11-21,23,25H,4,9-10,22,24H2,1-3H3,(H,40,41)
InChIKeyWYIDWASMEIZPJM-UHFFFAOYSA-N
XLogP8.20
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 58.20
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 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid?
The IUPAC name of 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid (CID 42625955) is 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid?
The canonical SMILES for 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid is CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21.
What is the InChIKey of 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid?
The InChIKey is WYIDWASMEIZPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO5/c1-4-10-29-25-30(35(39)28-17-15-27(16-18-28)26-11-6-5-7-12-26)19-20-33(29)42-24-9-22-38-23-21-31-32(38)13-8-14-34(31)43-37(2,3)36(40)41/h5-8,11-21,23,25H,4,9-10,22,24H2,1-3H3,(H,40,41).
What are the key properties of 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid?
2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid has a molecular weight of 575.71 g/mol, XLogP of 8.20, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid is sourced from PubChem (CID 42625955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).