1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid

C36H28F3NO4 — CID 67316305

IUPAC1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2C(F)(F)F)c2cc(OCc3ccccc3)ccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C36H28F3NO4/c37-36(38,39)30-16-7-6-15-28(30)33-29-22-26(44-23-24-10-2-1-3-11-24)18-19-31(29)40(34(33)35(41)42)20-9-21-43-32-17-8-13-25-12-4-5-14-27(25)32/h1-8,10-19,22H,9,20-21,23H2,(H,41,42)
InChIKeyHFIWOYWXBLHYFF-UHFFFAOYSA-N
MW595.62 g/mol
LogP9.23
Rot. Bonds10

About 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid

1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid (PubChem CID 67316305) has the molecular formula C36H28F3NO4 and a molecular weight of 595.62 g/mol. Its IUPAC name is 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
PubChem CID67316305
Molecular FormulaC36H28F3NO4
Molecular Weight595.62 g/mol
Exact Mass595.20
IUPAC Name1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2C(F)(F)F)c2cc(OCc3ccccc3)ccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C36H28F3NO4/c37-36(38,39)30-16-7-6-15-28(30)33-29-22-26(44-23-24-10-2-1-3-11-24)18-19-31(29)40(34(33)35(41)42)20-9-21-43-32-17-8-13-25-12-4-5-14-27(25)32/h1-8,10-19,22H,9,20-21,23H2,(H,41,42)
InChIKeyHFIWOYWXBLHYFF-UHFFFAOYSA-N
XLogP9.23
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The IUPAC name of 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid (CID 67316305) is 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The canonical SMILES for 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid is O=C(O)c1c(-c2ccccc2C(F)(F)F)c2cc(OCc3ccccc3)ccc2n1CCCOc1cccc2ccccc12.
What is the InChIKey of 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The InChIKey is HFIWOYWXBLHYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3NO4/c37-36(38,39)30-16-7-6-15-28(30)33-29-22-26(44-23-24-10-2-1-3-11-24)18-19-31(29)40(34(33)35(41)42)20-9-21-43-32-17-8-13-25-12-4-5-14-27(25)32/h1-8,10-19,22H,9,20-21,23H2,(H,41,42).
What are the key properties of 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid has a molecular weight of 595.62 g/mol, XLogP of 9.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 67316305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).