1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid

C27H23F3NO6P — CID 66657557

IUPAC1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(P(=O)(O)O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C27H23F3NO6P/c28-27(29,30)18-8-5-16(6-9-18)17-7-14-23-22(15-17)25(38(34,35)36)24(26(32)33)31(23)19-10-12-21(13-11-19)37-20-3-1-2-4-20/h5-15,20H,1-4H2,(H,32,33)(H2,34,35,36)
InChIKeyOQEXEACFADGXJJ-UHFFFAOYSA-N
MW545.45 g/mol
LogP6.14
Rot. Bonds6

About 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid

1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid (PubChem CID 66657557) has the molecular formula C27H23F3NO6P and a molecular weight of 545.45 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid
PubChem CID66657557
Molecular FormulaC27H23F3NO6P
Molecular Weight545.45 g/mol
Exact Mass545.12
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(P(=O)(O)O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C27H23F3NO6P/c28-27(29,30)18-8-5-16(6-9-18)17-7-14-23-22(15-17)25(38(34,35)36)24(26(32)33)31(23)19-10-12-21(13-11-19)37-20-3-1-2-4-20/h5-15,20H,1-4H2,(H,32,33)(H2,34,35,36)
InChIKeyOQEXEACFADGXJJ-UHFFFAOYSA-N
XLogP6.14
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.45
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid (CID 66657557) is 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid is O=C(O)c1c(P(=O)(O)O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The InChIKey is OQEXEACFADGXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3NO6P/c28-27(29,30)18-8-5-16(6-9-18)17-7-14-23-22(15-17)25(38(34,35)36)24(26(32)33)31(23)19-10-12-21(13-11-19)37-20-3-1-2-4-20/h5-15,20H,1-4H2,(H,32,33)(H2,34,35,36).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid has a molecular weight of 545.45 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-phosphono-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 66657557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).