2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide

C28H35N3O2 — CID 4667572

IUPAC2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide
SMILESCCCCCCC(C)NC(=O)CN1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12
InChIInChI=1S/C28H35N3O2/c1-5-6-7-8-13-19(2)29-25(32)18-31-27(21-14-9-10-15-22(21)28(31)33)26-20(3)30(4)24-17-12-11-16-23(24)26/h9-12,14-17,19,27H,5-8,13,18H2,1-4H3,(H,29,32)
InChIKeyLCSNPKSHFYOVTL-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.51
Rot. Bonds9

About 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide

2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide (PubChem CID 4667572) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide.

Molecular Properties

Compound Name2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide
PubChem CID4667572
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide
SMILESCCCCCCC(C)NC(=O)CN1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12
InChIInChI=1S/C28H35N3O2/c1-5-6-7-8-13-19(2)29-25(32)18-31-27(21-14-9-10-15-22(21)28(31)33)26-20(3)30(4)24-17-12-11-16-23(24)26/h9-12,14-17,19,27H,5-8,13,18H2,1-4H3,(H,29,32)
InChIKeyLCSNPKSHFYOVTL-UHFFFAOYSA-N
XLogP5.51
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide
CID 7343349
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 45147088
N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
CID 163326811
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3979381
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 3602254
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-propylacetamide
CID 3331200
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide
CID 5184957
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N,N-diethylpropanamide
CID 3966369

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide?
The IUPAC name of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide (CID 4667572) is 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide.
What is the SMILES notation for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide?
The canonical SMILES for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide is CCCCCCC(C)NC(=O)CN1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12.
What is the InChIKey of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide?
The InChIKey is LCSNPKSHFYOVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-5-6-7-8-13-19(2)29-25(32)18-31-27(21-14-9-10-15-22(21)28(31)33)26-20(3)30(4)24-17-12-11-16-23(24)26/h9-12,14-17,19,27H,5-8,13,18H2,1-4H3,(H,29,32).
What are the key properties of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide?
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide has a molecular weight of 445.61 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide is sourced from PubChem (CID 4667572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).