2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid

C33H31NO5 — CID 11386857

IUPAC2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid
SMILESCCCc1c(OCCCn2ccc3c(OCC(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIInChI=1S/C33H31NO5/c1-2-8-27-26-15-13-25(33(37)23-9-4-3-5-10-23)21-24(26)14-16-31(27)38-20-7-18-34-19-17-28-29(34)11-6-12-30(28)39-22-32(35)36/h3-6,9-17,19,21H,2,7-8,18,20,22H2,1H3,(H,35,36)
InChIKeyDVJYRKXWTZVZBV-UHFFFAOYSA-N
MW521.61 g/mol
LogP6.91
Rot. Bonds12

About 2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid

2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid (PubChem CID 11386857) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid
PubChem CID11386857
Molecular FormulaC33H31NO5
Molecular Weight521.61 g/mol
Exact Mass521.22
IUPAC Name2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid
SMILESCCCc1c(OCCCn2ccc3c(OCC(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIInChI=1S/C33H31NO5/c1-2-8-27-26-15-13-25(33(37)23-9-4-3-5-10-23)21-24(26)14-16-31(27)38-20-7-18-34-19-17-28-29(34)11-6-12-30(28)39-22-32(35)36/h3-6,9-17,19,21H,2,7-8,18,20,22H2,1H3,(H,35,36)
InChIKeyDVJYRKXWTZVZBV-UHFFFAOYSA-N
XLogP6.91
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 56.91
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-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid (CID 11386857) is 2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid is CCCc1c(OCCCn2ccc3c(OCC(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12.
What is the InChIKey of 2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid?
The InChIKey is DVJYRKXWTZVZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5/c1-2-8-27-26-15-13-25(33(37)23-9-4-3-5-10-23)21-24(26)14-16-31(27)38-20-7-18-34-19-17-28-29(34)11-6-12-30(28)39-22-32(35)36/h3-6,9-17,19,21H,2,7-8,18,20,22H2,1H3,(H,35,36).
What are the key properties of 2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid?
2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid has a molecular weight of 521.61 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 11386857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).