N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide

C28H27N3O3 — CID 92745592

IUPACN-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
SMILESCOc1ccc([C@@H]2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C28H27N3O3/c1-17-8-7-9-18(2)25(17)29-23(32)16-31-26(19-12-14-20(34-4)15-13-19)24-21-10-5-6-11-22(21)30(3)27(24)28(31)33/h5-15,26H,16H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyHUXDSXOWMLXVHL-AREMUKBSSA-N
MW453.54 g/mol
LogP4.99
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide

N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide (PubChem CID 92745592) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
PubChem CID92745592
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
SMILESCOc1ccc([C@@H]2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C28H27N3O3/c1-17-8-7-9-18(2)25(17)29-23(32)16-31-26(19-12-14-20(34-4)15-13-19)24-21-10-5-6-11-22(21)30(3)27(24)28(31)33/h5-15,26H,16H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyHUXDSXOWMLXVHL-AREMUKBSSA-N
XLogP4.99
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
CID 20921032
2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 50759123
N-[2-(furan-2-yl)ethyl]-2-[(1S)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide
CID 92706592
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 45147088
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126168361
N-(2,6-dimethylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354354
N-(2,6-dimethylphenyl)-2-[3-(4-methoxybenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 20929570
N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 710877
N-(4-methoxyphenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502403
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3979381
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2-(5-methoxyindol-1-yl)acetamide
CID 91645810

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide (CID 92745592) is N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide is COc1ccc([C@@H]2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide?
The InChIKey is HUXDSXOWMLXVHL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-17-8-7-9-18(2)25(17)29-23(32)16-31-26(19-12-14-20(34-4)15-13-19)24-21-10-5-6-11-22(21)30(3)27(24)28(31)33/h5-15,26H,16H2,1-4H3,(H,29,32)/t26-/m1/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(1R)-1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]acetamide is sourced from PubChem (CID 92745592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).