(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one

C30H30N4O2 — CID 28523344

IUPAC(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C30H30N4O2/c1-20-11-13-21(14-12-20)28-27(24-9-5-6-10-25(24)31-28)29-22-7-3-4-8-23(22)30(36)34(29)19-26(35)33-17-15-32(2)16-18-33/h3-14,29,31H,15-19H2,1-2H3/t29-/m0/s1
InChIKeyQGCCYVJREXGNSM-LJAQVGFWSA-N
MW478.60 g/mol
LogP4.46
Rot. Bonds4

About (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one

(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 28523344) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID28523344
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C30H30N4O2/c1-20-11-13-21(14-12-20)28-27(24-9-5-6-10-25(24)31-28)29-22-7-3-4-8-23(22)30(36)34(29)19-26(35)33-17-15-32(2)16-18-33/h3-14,29,31H,15-19H2,1-2H3/t29-/m0/s1
InChIKeyQGCCYVJREXGNSM-LJAQVGFWSA-N
XLogP4.46
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

2-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetate
CID 7357803
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one
CID 40975970
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
1-[2-[(1R)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]piperidine-4-carboxamide
CID 41002858
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
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-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 45133696
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909602
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N'-phenylacetohydrazide
CID 3975387

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (CID 28523344) is (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one is Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is QGCCYVJREXGNSM-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-20-11-13-21(14-12-20)28-27(24-9-5-6-10-25(24)31-28)29-22-7-3-4-8-23(22)30(36)34(29)19-26(35)33-17-15-32(2)16-18-33/h3-14,29,31H,15-19H2,1-2H3/t29-/m0/s1.
What are the key properties of (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 478.60 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 28523344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).