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

C31H33N3O3 — CID 5109693

IUPACN-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCOc1cccc(CNC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2cn(C)c3ccccc23)c1
InChIInChI=1S/C31H33N3O3/c1-20(2)16-28(30(35)32-18-21-10-9-11-22(17-21)37-4)34-29(24-13-5-6-14-25(24)31(34)36)26-19-33(3)27-15-8-7-12-23(26)27/h5-15,17,19-20,28-29H,16,18H2,1-4H3,(H,32,35)
InChIKeyAMHSOLDOWPJJLQ-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.46
Rot. Bonds8

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

N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide (PubChem CID 5109693) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
PubChem CID5109693
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCOc1cccc(CNC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2cn(C)c3ccccc23)c1
InChIInChI=1S/C31H33N3O3/c1-20(2)16-28(30(35)32-18-21-10-9-11-22(17-21)37-4)34-29(24-13-5-6-14-25(24)31(34)36)26-19-33(3)27-15-8-7-12-23(26)27/h5-15,17,19-20,28-29H,16,18H2,1-4H3,(H,32,35)
InChIKeyAMHSOLDOWPJJLQ-UHFFFAOYSA-N
XLogP5.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.46
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
N-(3-methylbutyl)-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 3888160
N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5171904
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
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
N-[1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 73256459
(2R,11R)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 124648250
(2S,11S)-N-[(2R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 124861707
4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide
CID 3604437
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide (CID 5109693) is N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide is COc1cccc(CNC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2c2cn(C)c3ccccc23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
The InChIKey is AMHSOLDOWPJJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-20(2)16-28(30(35)32-18-21-10-9-11-22(17-21)37-4)34-29(24-13-5-6-14-25(24)31(34)36)26-19-33(3)27-15-8-7-12-23(26)27/h5-15,17,19-20,28-29H,16,18H2,1-4H3,(H,32,35).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide?
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide has a molecular weight of 495.62 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 5109693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).