2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one

C32H33N3O2 — CID 3420515

IUPAC2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12
InChIInChI=1S/C32H33N3O2/c1-21(2)18-29(32(37)34-17-16-22-10-4-5-11-23(22)19-34)35-30(25-13-6-7-14-26(25)31(35)36)27-20-33(3)28-15-9-8-12-24(27)28/h4-15,20-21,29-30H,16-19H2,1-3H3
InChIKeyIPLRXHLCQDLJFP-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.72
Rot. Bonds5

About 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one

2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one (PubChem CID 3420515) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
PubChem CID3420515
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12
InChIInChI=1S/C32H33N3O2/c1-21(2)18-29(32(37)34-17-16-22-10-4-5-11-23(22)19-34)35-30(25-13-6-7-14-26(25)31(35)36)27-20-33(3)28-15-9-8-12-24(27)28/h4-15,20-21,29-30H,16-19H2,1-3H3
InChIKeyIPLRXHLCQDLJFP-UHFFFAOYSA-N
XLogP5.72
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 5131996
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
(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 7345490
(3S)-3-(1-methylindol-3-yl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 41168520
N-(4-methoxyphenyl)-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 45133704
4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(3-phenylpropanoyl)pentanehydrazide
CID 4665380
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 5109693
N-(3-methylbutyl)-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 3888160
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 4272688
ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
CID 3541094
(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 40964690
(2R)-N-(4-fluorophenyl)-2-[(1R)-1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 41168519

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one?
The IUPAC name of 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) is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one is CC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one?
The InChIKey is IPLRXHLCQDLJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-21(2)18-29(32(37)34-17-16-22-10-4-5-11-23(22)19-34)35-30(25-13-6-7-14-26(25)31(35)36)27-20-33(3)28-15-9-8-12-24(27)28/h4-15,20-21,29-30H,16-19H2,1-3H3.
What are the key properties of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one?
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one has a molecular weight of 491.64 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 3420515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).