2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid

C33H31NO5 — CID 11526493

IUPAC2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)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)39-20-7-19-38-30-12-6-11-29-28(30)17-18-34(29)22-32(35)36/h3-6,9-18,21H,2,7-8,19-20,22H2,1H3,(H,35,36)
InChIKeyDEKKPOFNXDYMKA-UHFFFAOYSA-N
MW521.61 g/mol
LogP6.91
Rot. Bonds12

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

2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid (PubChem CID 11526493) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid
PubChem CID11526493
Molecular FormulaC33H31NO5
Molecular Weight521.61 g/mol
Exact Mass521.22
IUPAC Name2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)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)39-20-7-19-38-30-12-6-11-29-28(30)17-18-34(29)22-32(35)36/h3-6,9-18,21H,2,7-8,19-20,22H2,1H3,(H,35,36)
InChIKeyDEKKPOFNXDYMKA-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-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid (CID 11526493) is 2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid is CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(C(=O)c3ccccc3)ccc12.
What is the InChIKey of 2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid?
The InChIKey is DEKKPOFNXDYMKA-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)39-20-7-19-38-30-12-6-11-29-28(30)17-18-34(29)22-32(35)36/h3-6,9-18,21H,2,7-8,19-20,22H2,1H3,(H,35,36).
What are the key properties of 2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid?
2-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic 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-[4-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11526493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).