4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C47H62ClN5O5 — CID 158042922

IUPAC4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC.C.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O.2CH4/c1-8(2)13-7-10-9(12(13)14)5-4-6-11(10)15-3;1-8(2)13-7-10-5-4-9(3)6-11(10)12(13)14;1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;;/h4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;2*1H4
InChIKeyFIOKZNYHJZFDDR-UHFFFAOYSA-N
MW812.50 g/mol
LogP9.84
Rot. Bonds5

About 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 158042922) has the molecular formula C47H62ClN5O5 and a molecular weight of 812.50 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID158042922
Molecular FormulaC47H62ClN5O5
Molecular Weight812.50 g/mol
Exact Mass811.44
IUPAC Name4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC.C.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O.2CH4/c1-8(2)13-7-10-9(12(13)14)5-4-6-11(10)15-3;1-8(2)13-7-10-5-4-9(3)6-11(10)12(13)14;1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;;/h4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;2*1H4
InChIKeyFIOKZNYHJZFDDR-UHFFFAOYSA-N
XLogP9.84
TPSA103.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.50
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 158042922) is 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is C.C.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.
What is the InChIKey of 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FIOKZNYHJZFDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O.2CH4/c1-8(2)13-7-10-9(12(13)14)5-4-6-11(10)15-3;1-8(2)13-7-10-5-4-9(3)6-11(10)12(13)14;1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;;/h4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;2*1H4.
What are the key properties of 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 812.50 g/mol, XLogP of 9.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 158042922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).