6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one

C49H58ClF3N6O5 — CID 167593348

IUPAC6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2ccc(Cl)cc2C1=O.CC(C)N1Cc2ccccc2C1=O.CC(C)c1nccc2c1CN(C(C)C)C2=O.CNC(=O)c1cc2c(c(C(F)(F)F)c1)CN(C(C)C)C2=O
InChIInChI=1S/C14H15F3N2O2.C13H18N2O.C11H12ClNO.C11H13NO/c1-7(2)19-6-10-9(13(19)21)4-8(12(20)18-3)5-11(10)14(15,16)17;1-8(2)12-11-7-15(9(3)4)13(16)10(11)5-6-14-12;1-7(2)13-6-8-3-4-9(12)5-10(8)11(13)14;1-8(2)12-7-9-5-3-4-6-10(9)11(12)13/h4-5,7H,6H2,1-3H3,(H,18,20);5-6,8-9H,7H2,1-4H3;3-5,7H,6H2,1-2H3;3-6,8H,7H2,1-2H3
InChIKeyISAXYMGXQTWQII-UHFFFAOYSA-N
MW903.49 g/mol
LogP9.75
Rot. Bonds6

About 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one

6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one (PubChem CID 167593348) has the molecular formula C49H58ClF3N6O5 and a molecular weight of 903.49 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one
PubChem CID167593348
Molecular FormulaC49H58ClF3N6O5
Molecular Weight903.49 g/mol
Exact Mass902.41
IUPAC Name6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2ccc(Cl)cc2C1=O.CC(C)N1Cc2ccccc2C1=O.CC(C)c1nccc2c1CN(C(C)C)C2=O.CNC(=O)c1cc2c(c(C(F)(F)F)c1)CN(C(C)C)C2=O
InChIInChI=1S/C14H15F3N2O2.C13H18N2O.C11H12ClNO.C11H13NO/c1-7(2)19-6-10-9(13(19)21)4-8(12(20)18-3)5-11(10)14(15,16)17;1-8(2)12-11-7-15(9(3)4)13(16)10(11)5-6-14-12;1-7(2)13-6-8-3-4-9(12)5-10(8)11(13)14;1-8(2)12-7-9-5-3-4-6-10(9)11(12)13/h4-5,7H,6H2,1-3H3,(H,18,20);5-6,8-9H,7H2,1-4H3;3-5,7H,6H2,1-2H3;3-6,8H,7H2,1-2H3
InChIKeyISAXYMGXQTWQII-UHFFFAOYSA-N
XLogP9.75
TPSA123.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.49
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one (CID 167593348) is 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2ccc(Cl)cc2C1=O.CC(C)N1Cc2ccccc2C1=O.CC(C)c1nccc2c1CN(C(C)C)C2=O.CNC(=O)c1cc2c(c(C(F)(F)F)c1)CN(C(C)C)C2=O.
What is the InChIKey of 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is ISAXYMGXQTWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2.C13H18N2O.C11H12ClNO.C11H13NO/c1-7(2)19-6-10-9(13(19)21)4-8(12(20)18-3)5-11(10)14(15,16)17;1-8(2)12-11-7-15(9(3)4)13(16)10(11)5-6-14-12;1-7(2)13-6-8-3-4-9(12)5-10(8)11(13)14;1-8(2)12-7-9-5-3-4-6-10(9)11(12)13/h4-5,7H,6H2,1-3H3,(H,18,20);5-6,8-9H,7H2,1-4H3;3-5,7H,6H2,1-2H3;3-6,8H,7H2,1-2H3.
What are the key properties of 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one?
6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 903.49 g/mol, XLogP of 9.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-3H-isoindol-1-one;2,4-di(propan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;N-methyl-3-oxo-2-propan-2-yl-7-(trifluoromethyl)-1H-isoindole-5-carboxamide;2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 167593348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).