2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid

C35H26F3NO3 — CID 164626883

IUPAC2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCCOc1cccc2ccccc12
InChIInChI=1S/C35H26F3NO3/c36-35(37,38)25-12-5-11-24(21-25)30-22-39(19-8-20-42-32-18-6-10-23-9-1-2-13-26(23)32)31-17-7-16-28(33(30)31)27-14-3-4-15-29(27)34(40)41/h1-7,9-18,21-22H,8,19-20H2,(H,40,41)
InChIKeyJVXSOXGWGXURMC-UHFFFAOYSA-N
MW565.59 g/mol
LogP9.31
Rot. Bonds8

About 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid

2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid (PubChem CID 164626883) has the molecular formula C35H26F3NO3 and a molecular weight of 565.59 g/mol. Its IUPAC name is 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
PubChem CID164626883
Molecular FormulaC35H26F3NO3
Molecular Weight565.59 g/mol
Exact Mass565.19
IUPAC Name2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCCOc1cccc2ccccc12
InChIInChI=1S/C35H26F3NO3/c36-35(37,38)25-12-5-11-24(21-25)30-22-39(19-8-20-42-32-18-6-10-23-9-1-2-13-26(23)32)31-17-7-16-28(33(30)31)27-14-3-4-15-29(27)34(40)41/h1-7,9-18,21-22H,8,19-20H2,(H,40,41)
InChIKeyJVXSOXGWGXURMC-UHFFFAOYSA-N
XLogP9.31
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Jwh 081
CID 10547208
NM-2201
CID 91864534
2-[(1-{3-[(6-Benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1H-indol-4-YL)oxy]-2-methylpropanoic acid
CID 16090858
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
6,7-Dimethyl-3-((methyl-(2-(methyl-((1-(3-(trifluoromethyl)phenyl)indol-3-yl)methyl)amino)ethyl)amino)methyl)chromen-4-one
CID 5327044
Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]-
CID 11627859
[(1-{3-[(6-Benzoyl-1-Propyl-2-Naphthyl)oxy]propyl}-1h-Indol-5-Yl)oxy]acetic Acid
CID 16090857
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
TNF-alpha Inhibitor
CID 16079006
4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16195585

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
The IUPAC name of 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid (CID 164626883) is 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
The canonical SMILES for 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid is O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCCOc1cccc2ccccc12.
What is the InChIKey of 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
The InChIKey is JVXSOXGWGXURMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3NO3/c36-35(37,38)25-12-5-11-24(21-25)30-22-39(19-8-20-42-32-18-6-10-23-9-1-2-13-26(23)32)31-17-7-16-28(33(30)31)27-14-3-4-15-29(27)34(40)41/h1-7,9-18,21-22H,8,19-20H2,(H,40,41).
What are the key properties of 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid has a molecular weight of 565.59 g/mol, XLogP of 9.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid is sourced from PubChem (CID 164626883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).