5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid

C26H24F3NO3S — CID 24751779

IUPAC5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid
SMILESCn1c(CCCCC(=O)O)cc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C26H24F3NO3S/c1-30-19(9-5-6-10-24(31)32)13-18-14-20(11-12-23(18)30)33-16-21-15-22(17-7-3-2-4-8-17)25(34-21)26(27,28)29/h2-4,7-8,11-15H,5-6,9-10,16H2,1H3,(H,31,32)
InChIKeyOOJHGNMEELIPEW-UHFFFAOYSA-N
MW487.54 g/mol
LogP7.30
Rot. Bonds9

About 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid

5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid (PubChem CID 24751779) has the molecular formula C26H24F3NO3S and a molecular weight of 487.54 g/mol. Its IUPAC name is 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid
PubChem CID24751779
Molecular FormulaC26H24F3NO3S
Molecular Weight487.54 g/mol
Exact Mass487.14
IUPAC Name5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid
SMILESCn1c(CCCCC(=O)O)cc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C26H24F3NO3S/c1-30-19(9-5-6-10-24(31)32)13-18-14-20(11-12-23(18)30)33-16-21-15-22(17-7-3-2-4-8-17)25(34-21)26(27,28)29/h2-4,7-8,11-15H,5-6,9-10,16H2,1H3,(H,31,32)
InChIKeyOOJHGNMEELIPEW-UHFFFAOYSA-N
XLogP7.30
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 57.30
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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Related Compounds

(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic Acid
CID 46174905
8-ethoxy-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
CID 58382957
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
4-(1-Benzyl-3-carbamoylmethyl-2-methylsulfanyl-1H-indol-5-yloxy)-butyric acid
CID 10693020
3-[1-(4-Chloro-benzyl)-4-methyl-6-(thiophen-2-ylmethoxy)-4,5-dihydro-1H-3-thia-1-aza-acenaphthylen-2-yl]-2,2-dimethyl-propionic acid
CID 14980548
3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(thiophen-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid
CID 19098341
11-Methyl-6,11-dihydrothiochromeno[4,3-b]indol-8-yl acetate
CID 44411770
2-(2-(3,5-Bis(trifluoromethyl)benzyloxy)-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl)acetic Acid
CID 58329579
2-(2-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl)acetic Acid
CID 58329600
Ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate
CID 90643735
6-[(5-Methoxy-2-thiophen-3-ylindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 50907864

Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid?
The IUPAC name of 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid (CID 24751779) is 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid?
The canonical SMILES for 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid is Cn1c(CCCCC(=O)O)cc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid?
The InChIKey is OOJHGNMEELIPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3S/c1-30-19(9-5-6-10-24(31)32)13-18-14-20(11-12-23(18)30)33-16-21-15-22(17-7-3-2-4-8-17)25(34-21)26(27,28)29/h2-4,7-8,11-15H,5-6,9-10,16H2,1H3,(H,31,32).
What are the key properties of 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid?
5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid has a molecular weight of 487.54 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid is sourced from PubChem (CID 24751779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).