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

C28H34N4O2 — CID 5131996

IUPAC3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCN(C)CC1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12
InChIInChI=1S/C28H34N4O2/c1-19(2)17-25(28(34)31-15-13-29(3)14-16-31)32-26(21-10-5-6-11-22(21)27(32)33)23-18-30(4)24-12-8-7-9-20(23)24/h5-12,18-19,25-26H,13-17H2,1-4H3
InChIKeyWYCHAAVEFBGOTQ-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.91
Rot. Bonds5

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

3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one (PubChem CID 5131996) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
PubChem CID5131996
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCN(C)CC1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12
InChIInChI=1S/C28H34N4O2/c1-19(2)17-25(28(34)31-15-13-29(3)14-16-31)32-26(21-10-5-6-11-22(21)27(32)33)23-18-30(4)24-12-8-7-9-20(23)24/h5-12,18-19,25-26H,13-17H2,1-4H3
InChIKeyWYCHAAVEFBGOTQ-UHFFFAOYSA-N
XLogP3.91
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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
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
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
(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 40964690
ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
CID 3541094
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one (CID 5131996) is 3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one is CC(C)CC(C(=O)N1CCN(C)CC1)N1C(=O)c2ccccc2C1c1cn(C)c2ccccc12.
What is the InChIKey of 3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one?
The InChIKey is WYCHAAVEFBGOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19(2)17-25(28(34)31-15-13-29(3)14-16-31)32-26(21-10-5-6-11-22(21)27(32)33)23-18-30(4)24-12-8-7-9-20(23)24/h5-12,18-19,25-26H,13-17H2,1-4H3.
What are the key properties of 3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one?
3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one has a molecular weight of 458.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 5131996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).