2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide

C37H44N4O2 — CID 4302750

IUPAC2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide
SMILESCc1c(C2c3ccccc3C(=O)N2C(CC(C)C)C(=O)Nc2ccc(N3CC(C)CC(C)C3)cc2)c2ccccc2n1C
InChIInChI=1S/C37H44N4O2/c1-23(2)19-33(36(42)38-27-15-17-28(18-16-27)40-21-24(3)20-25(4)22-40)41-35(29-11-7-8-12-30(29)37(41)43)34-26(5)39(6)32-14-10-9-13-31(32)34/h7-18,23-25,33,35H,19-22H2,1-6H3,(H,38,42)
InChIKeyDFZYRYHMCKHBLW-UHFFFAOYSA-N
MW576.79 g/mol
LogP7.57
Rot. Bonds7

About 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide

2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide (PubChem CID 4302750) has the molecular formula C37H44N4O2 and a molecular weight of 576.79 g/mol. Its IUPAC name is 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide
PubChem CID4302750
Molecular FormulaC37H44N4O2
Molecular Weight576.79 g/mol
Exact Mass576.35
IUPAC Name2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide
SMILESCc1c(C2c3ccccc3C(=O)N2C(CC(C)C)C(=O)Nc2ccc(N3CC(C)CC(C)C3)cc2)c2ccccc2n1C
InChIInChI=1S/C37H44N4O2/c1-23(2)19-33(36(42)38-27-15-17-28(18-16-27)40-21-24(3)20-25(4)22-40)41-35(29-11-7-8-12-30(29)37(41)43)34-26(5)39(6)32-14-10-9-13-31(32)34/h7-18,23-25,33,35H,19-22H2,1-6H3,(H,38,42)
InChIKeyDFZYRYHMCKHBLW-UHFFFAOYSA-N
XLogP7.57
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-3-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanamide
CID 3641482
N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 45133704
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-phenylpropanehydrazide
CID 3991047
4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 4031498
N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide
CID 4002697
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
N'-[4-methyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]pyridine-4-carbohydrazide
CID 3987774
4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 4590908
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide
CID 3604437
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide?
The IUPAC name of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide (CID 4302750) is 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide.
What is the SMILES notation for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide?
The canonical SMILES for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide is Cc1c(C2c3ccccc3C(=O)N2C(CC(C)C)C(=O)Nc2ccc(N3CC(C)CC(C)C3)cc2)c2ccccc2n1C.
What is the InChIKey of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide?
The InChIKey is DFZYRYHMCKHBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O2/c1-23(2)19-33(36(42)38-27-15-17-28(18-16-27)40-21-24(3)20-25(4)22-40)41-35(29-11-7-8-12-30(29)37(41)43)34-26(5)39(6)32-14-10-9-13-31(32)34/h7-18,23-25,33,35H,19-22H2,1-6H3,(H,38,42).
What are the key properties of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide?
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide has a molecular weight of 576.79 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-[4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-methylpentanamide is sourced from PubChem (CID 4302750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).