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

C30H31N3O3 — CID 45133704

IUPACN-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCOc1ccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C30H31N3O3/c1-19(2)17-27(29(34)31-20-13-15-21(36-4)16-14-20)33-28(23-10-5-6-11-24(23)30(33)35)25-18-32(3)26-12-8-7-9-22(25)26/h5-16,18-19,27-28H,17H2,1-4H3,(H,31,34)
InChIKeyXFOCUEJCJDVEAQ-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.79
Rot. Bonds7

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

N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide (PubChem CID 45133704) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
PubChem CID45133704
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC NameN-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCOc1ccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C30H31N3O3/c1-19(2)17-27(29(34)31-20-13-15-21(36-4)16-14-20)33-28(23-10-5-6-11-24(23)30(33)35)25-18-32(3)26-12-8-7-9-22(25)26/h5-16,18-19,27-28H,17H2,1-4H3,(H,31,34)
InChIKeyXFOCUEJCJDVEAQ-UHFFFAOYSA-N
XLogP5.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 5109693
3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-phenoxyphenyl)pentanamide
CID 3910004
(2R)-N-(4-fluorophenyl)-2-[(1R)-1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 41168519
4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(3-phenylpropanoyl)pentanehydrazide
CID 4665380
3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 5131996
N-(3-methylbutyl)-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 3888160
4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide
CID 3604437
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 3420515
3-(1-methylindol-3-yl)-2-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]-3H-isoindol-1-one
CID 3455313
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
4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 4031498
(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 7345490

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
The IUPAC name of N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide (CID 45133704) is N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide is COc1ccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2cn(C)c3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
The InChIKey is XFOCUEJCJDVEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-19(2)17-27(29(34)31-20-13-15-21(36-4)16-14-20)33-28(23-10-5-6-11-24(23)30(33)35)25-18-32(3)26-12-8-7-9-22(25)26/h5-16,18-19,27-28H,17H2,1-4H3,(H,31,34).
What are the key properties of N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide has a molecular weight of 481.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 45133704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).