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

C28H35ClF3N3O2 — CID 176997449

IUPAC6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane;prop-2-enal
SMILESC=CC=O.CC.Cc1c(Cl)cccc1C1(Nc2ccc3c(c2)N(CC(F)(F)F)C(=O)C3(C)C)CN(C)C1
InChIInChI=1S/C23H25ClF3N3O.C3H4O.C2H6/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;1-2-3-4;1-2/h5-10,28H,11-13H2,1-4H3;2-3H,1H2;1-2H3
InChIKeyAXJXRJMPBBSRBF-UHFFFAOYSA-N
MW538.05 g/mol
LogP6.49
Rot. Bonds5

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

6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane;prop-2-enal (PubChem CID 176997449) has the molecular formula C28H35ClF3N3O2 and a molecular weight of 538.05 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;ethane;prop-2-enal.

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;ethane;prop-2-enal
PubChem CID176997449
Molecular FormulaC28H35ClF3N3O2
Molecular Weight538.05 g/mol
Exact Mass537.24
IUPAC Name6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane;prop-2-enal
SMILESC=CC=O.CC.Cc1c(Cl)cccc1C1(Nc2ccc3c(c2)N(CC(F)(F)F)C(=O)C3(C)C)CN(C)C1
InChIInChI=1S/C23H25ClF3N3O.C3H4O.C2H6/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;1-2-3-4;1-2/h5-10,28H,11-13H2,1-4H3;2-3H,1H2;1-2H3
InChIKeyAXJXRJMPBBSRBF-UHFFFAOYSA-N
XLogP6.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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;ethane;prop-2-enal?
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;ethane;prop-2-enal (CID 176997449) is 6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane;prop-2-enal.
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;ethane;prop-2-enal?
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;ethane;prop-2-enal is C=CC=O.CC.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;ethane;prop-2-enal?
The InChIKey is AXJXRJMPBBSRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O.C3H4O.C2H6/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;1-2-3-4;1-2/h5-10,28H,11-13H2,1-4H3;2-3H,1H2;1-2H3.
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;ethane;prop-2-enal?
6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane;prop-2-enal has a molecular weight of 538.05 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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;ethane;prop-2-enal is sourced from PubChem (CID 176997449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).