3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide

C35H33N3O3 — CID 3910004

IUPAC3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide
SMILESCCC(C)C(C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12
InChIInChI=1S/C35H33N3O3/c1-4-23(2)32(34(39)36-24-18-20-26(21-19-24)41-25-12-6-5-7-13-25)38-33(28-15-8-9-16-29(28)35(38)40)30-22-37(3)31-17-11-10-14-27(30)31/h5-23,32-33H,4H2,1-3H3,(H,36,39)
InChIKeyVUQJVDWDRBQRDL-UHFFFAOYSA-N
MW543.67 g/mol
LogP7.57
Rot. Bonds8

About 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide

3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide (PubChem CID 3910004) has the molecular formula C35H33N3O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide.

Molecular Properties

Compound Name3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide
PubChem CID3910004
Molecular FormulaC35H33N3O3
Molecular Weight543.67 g/mol
Exact Mass543.25
IUPAC Name3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide
SMILESCCC(C)C(C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12
InChIInChI=1S/C35H33N3O3/c1-4-23(2)32(34(39)36-24-18-20-26(21-19-24)41-25-12-6-5-7-13-25)38-33(28-15-8-9-16-29(28)35(38)40)30-22-37(3)31-17-11-10-14-27(30)31/h5-23,32-33H,4H2,1-3H3,(H,36,39)
InChIKeyVUQJVDWDRBQRDL-UHFFFAOYSA-N
XLogP7.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 45133704
(2R)-N-(4-fluorophenyl)-2-[(1R)-1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 41168519
ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
CID 3541094
2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71168881
3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 5211899
N-(3-methylbutyl)-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 3888160
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 5109693
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
4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(3-phenylpropanoyl)pentanehydrazide
CID 4665380
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide
CID 5184957
(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 7345490
N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide
CID 4002697

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide?
The IUPAC name of 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide (CID 3910004) is 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide.
What is the SMILES notation for 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide?
The canonical SMILES for 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide is CCC(C)C(C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12.
What is the InChIKey of 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide?
The InChIKey is VUQJVDWDRBQRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O3/c1-4-23(2)32(34(39)36-24-18-20-26(21-19-24)41-25-12-6-5-7-13-25)38-33(28-15-8-9-16-29(28)35(38)40)30-22-37(3)31-17-11-10-14-27(30)31/h5-23,32-33H,4H2,1-3H3,(H,36,39).
What are the key properties of 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide?
3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide has a molecular weight of 543.67 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide is sourced from PubChem (CID 3910004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).