6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one

C23H25ClF3N3O — CID 176997301

IUPAC6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one
SMILESCc1c(Cl)cccc1C1(Nc2ccc3c(c2)N(CC(F)(F)F)C(=O)C3(C)C)CN(C)C1
InChIInChI=1S/C23H25ClF3N3O/c1-14-16(6-5-7-18(14)24)22(11-29(4)12-22)28-15-8-9-17-19(10-15)30(13-23(25,26)27)20(31)21(17,2)3/h5-10,28H,11-13H2,1-4H3
InChIKeyKHSLPIDNBRUVNW-UHFFFAOYSA-N
MW451.92 g/mol
LogP5.09
Rot. Bonds4

About 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one

6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one (PubChem CID 176997301) has the molecular formula C23H25ClF3N3O and a molecular weight of 451.92 g/mol. Its IUPAC name is 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one.

Molecular Properties

Compound Name6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one
PubChem CID176997301
Molecular FormulaC23H25ClF3N3O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC Name6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one
SMILESCc1c(Cl)cccc1C1(Nc2ccc3c(c2)N(CC(F)(F)F)C(=O)C3(C)C)CN(C)C1
InChIInChI=1S/C23H25ClF3N3O/c1-14-16(6-5-7-18(14)24)22(11-29(4)12-22)28-15-8-9-17-19(10-15)30(13-23(25,26)27)20(31)21(17,2)3/h5-10,28H,11-13H2,1-4H3
InChIKeyKHSLPIDNBRUVNW-UHFFFAOYSA-N
XLogP5.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one?
The IUPAC name of 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one (CID 176997301) is 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one.
What is the SMILES notation for 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one?
The canonical SMILES for 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one is Cc1c(Cl)cccc1C1(Nc2ccc3c(c2)N(CC(F)(F)F)C(=O)C3(C)C)CN(C)C1.
What is the InChIKey of 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one?
The InChIKey is KHSLPIDNBRUVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O/c1-14-16(6-5-7-18(14)24)22(11-29(4)12-22)28-15-8-9-17-19(10-15)30(13-23(25,26)27)20(31)21(17,2)3/h5-10,28H,11-13H2,1-4H3.
What are the key properties of 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one?
6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one has a molecular weight of 451.92 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one is sourced from PubChem (CID 176997301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).