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

C29H36Cl2F3NO2 — CID 143132605

IUPAC2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
SMILESCCC[C@H](C1CCC(C(F)(F)F)CC1)n1cc(-c2ccc(Cl)cc2Cl)c2c1C(CC(=O)O)[C@@H](CC)CC2
InChIInChI=1S/C29H36Cl2F3NO2/c1-3-5-26(18-6-9-19(10-7-18)29(32,33)34)35-16-24(21-13-11-20(30)14-25(21)31)22-12-8-17(4-2)23(28(22)35)15-27(36)37/h11,13-14,16-19,23,26H,3-10,12,15H2,1-2H3,(H,36,37)/t17-,18?,19?,23?,26+/m0/s1
InChIKeyNZBLGSZBKPDJTH-DFWYCMISSA-N
MW558.51 g/mol
LogP9.70
Rot. Bonds8

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

2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (PubChem CID 143132605) has the molecular formula C29H36Cl2F3NO2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
PubChem CID143132605
Molecular FormulaC29H36Cl2F3NO2
Molecular Weight558.51 g/mol
Exact Mass557.21
IUPAC Name2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
SMILESCCC[C@H](C1CCC(C(F)(F)F)CC1)n1cc(-c2ccc(Cl)cc2Cl)c2c1C(CC(=O)O)[C@@H](CC)CC2
InChIInChI=1S/C29H36Cl2F3NO2/c1-3-5-26(18-6-9-19(10-7-18)29(32,33)34)35-16-24(21-13-11-20(30)14-25(21)31)22-12-8-17(4-2)23(28(22)35)15-27(36)37/h11,13-14,16-19,23,26H,3-10,12,15H2,1-2H3,(H,36,37)/t17-,18?,19?,23?,26+/m0/s1
InChIKeyNZBLGSZBKPDJTH-DFWYCMISSA-N
XLogP9.70
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The IUPAC name of 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) is 2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The canonical SMILES for 2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is CCC[C@H](C1CCC(C(F)(F)F)CC1)n1cc(-c2ccc(Cl)cc2Cl)c2c1C(CC(=O)O)[C@@H](CC)CC2.
What is the InChIKey of 2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
The InChIKey is NZBLGSZBKPDJTH-DFWYCMISSA-N. The full InChI is InChI=1S/C29H36Cl2F3NO2/c1-3-5-26(18-6-9-19(10-7-18)29(32,33)34)35-16-24(21-13-11-20(30)14-25(21)31)22-12-8-17(4-2)23(28(22)35)15-27(36)37/h11,13-14,16-19,23,26H,3-10,12,15H2,1-2H3,(H,36,37)/t17-,18?,19?,23?,26+/m0/s1.
What are the key properties of 2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?
2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid has a molecular weight of 558.51 g/mol, XLogP of 9.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-3-(2,4-dichlorophenyl)-6-ethyl-1-[(1R)-1-[4-(trifluoromethyl)cyclohexyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is sourced from PubChem (CID 143132605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).