2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid

C26H22Cl2F3NO2 — CID 162581522

IUPAC2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid
SMILESCC1c2cc(C(F)(F)F)ccc2Cn2c3c(c(-c4ccc(Cl)cc4Cl)c21)CCCC3CC(=O)O
InChIInChI=1S/C26H22Cl2F3NO2/c1-13-20-10-16(26(29,30)31)6-5-15(20)12-32-24(13)23(18-8-7-17(27)11-21(18)28)19-4-2-3-14(25(19)32)9-22(33)34/h5-8,10-11,13-14H,2-4,9,12H2,1H3,(H,33,34)
InChIKeyPPSUOZUJKSZWIK-UHFFFAOYSA-N
MW508.37 g/mol
LogP7.89
Rot. Bonds3

About 2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid

2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid (PubChem CID 162581522) has the molecular formula C26H22Cl2F3NO2 and a molecular weight of 508.37 g/mol. Its IUPAC name is 2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid
PubChem CID162581522
Molecular FormulaC26H22Cl2F3NO2
Molecular Weight508.37 g/mol
Exact Mass507.10
IUPAC Name2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid
SMILESCC1c2cc(C(F)(F)F)ccc2Cn2c3c(c(-c4ccc(Cl)cc4Cl)c21)CCCC3CC(=O)O
InChIInChI=1S/C26H22Cl2F3NO2/c1-13-20-10-16(26(29,30)31)6-5-15(20)12-32-24(13)23(18-8-7-17(27)11-21(18)28)19-4-2-3-14(25(19)32)9-22(33)34/h5-8,10-11,13-14H,2-4,9,12H2,1H3,(H,33,34)
InChIKeyPPSUOZUJKSZWIK-UHFFFAOYSA-N
XLogP7.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid?
The IUPAC name of 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) is 2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid is CC1c2cc(C(F)(F)F)ccc2Cn2c3c(c(-c4ccc(Cl)cc4Cl)c21)CCCC3CC(=O)O.
What is the InChIKey of 2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid?
The InChIKey is PPSUOZUJKSZWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3NO2/c1-13-20-10-16(26(29,30)31)6-5-15(20)12-32-24(13)23(18-8-7-17(27)11-21(18)28)19-4-2-3-14(25(19)32)9-22(33)34/h5-8,10-11,13-14H,2-4,9,12H2,1H3,(H,33,34).
What are the key properties of 2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid?
2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid has a molecular weight of 508.37 g/mol, XLogP of 7.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(2,4-dichlorophenyl)-11-methyl-9-(trifluoromethyl)-1,2,3,4,6,11-hexahydroindolo[1,2-b]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 162581522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).