3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid

C35H27F3N2O3 — CID 68936978

IUPAC3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(F)(F)F)c2n1Cc1ccncc1
InChIInChI=1S/C35H27F3N2O3/c36-35(37,38)30-15-4-3-11-26(30)27-12-6-13-28-29(14-7-21-43-31-16-5-9-24-8-1-2-10-25(24)31)33(34(41)42)40(32(27)28)22-23-17-19-39-20-18-23/h1-6,8-13,15-20H,7,14,21-22H2,(H,41,42)
InChIKeyZKKVKXSZDPFSDK-UHFFFAOYSA-N
MW580.61 g/mol
LogP8.63
Rot. Bonds9

About 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid (PubChem CID 68936978) has the molecular formula C35H27F3N2O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
PubChem CID68936978
Molecular FormulaC35H27F3N2O3
Molecular Weight580.61 g/mol
Exact Mass580.20
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(F)(F)F)c2n1Cc1ccncc1
InChIInChI=1S/C35H27F3N2O3/c36-35(37,38)30-15-4-3-11-26(30)27-12-6-13-28-29(14-7-21-43-31-16-5-9-24-8-1-2-10-25(24)31)33(34(41)42)40(32(27)28)22-23-17-19-39-20-18-23/h1-6,8-13,15-20H,7,14,21-22H2,(H,41,42)
InChIKeyZKKVKXSZDPFSDK-UHFFFAOYSA-N
XLogP8.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
CID 68935925
7-(3-{[4-(4-Acetylpiperazin-1-Yl)phenoxy]methyl}-1,5-Dimethyl-1h-Pyrazol-4-Yl)-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1-[(Pyridin-3-Yl)methyl]-1h-Indole-2-Carboxylic Acid
CID 68938909
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
7-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487976
4-Ethyl-6-(naphthalen-1-ylmethoxy)-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 10320152
Ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
CID 11797989
5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindole-2-carboxylic acid
CID 76325640
3-[4-(1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10273238
3-{Cyclobutyl[3-(5-fluoro-1H-indol-3-yl)propyl]amino}-8-fluorochromane-5-carboxylic Acid
CID 11293591

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid (CID 68936978) is 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid is O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(F)(F)F)c2n1Cc1ccncc1.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The InChIKey is ZKKVKXSZDPFSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N2O3/c36-35(37,38)30-15-4-3-11-26(30)27-12-6-13-28-29(14-7-21-43-31-16-5-9-24-8-1-2-10-25(24)31)33(34(41)42)40(32(27)28)22-23-17-19-39-20-18-23/h1-6,8-13,15-20H,7,14,21-22H2,(H,41,42).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid has a molecular weight of 580.61 g/mol, XLogP of 8.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)-7-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 68936978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).