2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid

C27H26Cl2F3NO2 — CID 68709637

IUPAC2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
SMILESCCC[C@H](c1ccc(C(F)(F)F)cc1)n1cc(-c2ccc(Cl)cc2Cl)c2c1[C@@H](CC(=O)O)CCC2
InChIInChI=1S/C27H26Cl2F3NO2/c1-2-4-24(16-7-9-18(10-8-16)27(30,31)32)33-15-22(20-12-11-19(28)14-23(20)29)21-6-3-5-17(26(21)33)13-25(34)35/h7-12,14-15,17,24H,2-6,13H2,1H3,(H,34,35)/t17-,24-/m1/s1
InChIKeyYNDNUPXXLDJIAF-MZNJEOGPSA-N
MW524.41 g/mol
LogP8.76
Rot. Bonds7

About 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid

2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (PubChem CID 68709637) has the molecular formula C27H26Cl2F3NO2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
PubChem CID68709637
Molecular FormulaC27H26Cl2F3NO2
Molecular Weight524.41 g/mol
Exact Mass523.13
IUPAC Name2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
SMILESCCC[C@H](c1ccc(C(F)(F)F)cc1)n1cc(-c2ccc(Cl)cc2Cl)c2c1[C@@H](CC(=O)O)CCC2
InChIInChI=1S/C27H26Cl2F3NO2/c1-2-4-24(16-7-9-18(10-8-16)27(30,31)32)33-15-22(20-12-11-19(28)14-23(20)29)21-6-3-5-17(26(21)33)13-25(34)35/h7-12,14-15,17,24H,2-6,13H2,1H3,(H,34,35)/t17-,24-/m1/s1
InChIKeyYNDNUPXXLDJIAF-MZNJEOGPSA-N
XLogP8.76
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.41
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 11597689
2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 58986245
2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid
CID 162581522
2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 89165836
2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 143132605
2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 143454957
2-[1-[(1S)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-propan-2-yl-3-pyridin-4-yl-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 70315202
2-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 58986283
2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11386109
2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 58120307
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
CID 70327368

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The IUPAC name of 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (CID 68709637) is 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The canonical SMILES for 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is CCC[C@H](c1ccc(C(F)(F)F)cc1)n1cc(-c2ccc(Cl)cc2Cl)c2c1[C@@H](CC(=O)O)CCC2.
What is the InChIKey of 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The InChIKey is YNDNUPXXLDJIAF-MZNJEOGPSA-N. The full InChI is InChI=1S/C27H26Cl2F3NO2/c1-2-4-24(16-7-9-18(10-8-16)27(30,31)32)33-15-22(20-12-11-19(28)14-23(20)29)21-6-3-5-17(26(21)33)13-25(34)35/h7-12,14-15,17,24H,2-6,13H2,1H3,(H,34,35)/t17-,24-/m1/s1.
What are the key properties of 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid has a molecular weight of 524.41 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is sourced from PubChem (CID 68709637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).