(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one

C29H28N4O2 — CID 40964690

IUPAC(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
SMILESCn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H28N4O2/c1-30-19-25(22-11-7-8-14-26(22)30)28-23-12-5-6-13-24(23)29(35)33(28)20-27(34)32-17-15-31(16-18-32)21-9-3-2-4-10-21/h2-14,19,28H,15-18,20H2,1H3/t28-/m1/s1
InChIKeyZOYAUPCZDMLHEG-MUUNZHRXSA-N
MW464.57 g/mol
LogP4.07
Rot. Bonds4

About (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one

(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one (PubChem CID 40964690) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
PubChem CID40964690
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
SMILESCn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H28N4O2/c1-30-19-25(22-11-7-8-14-26(22)30)28-23-12-5-6-13-24(23)29(35)33(28)20-27(34)32-17-15-31(16-18-32)21-9-3-2-4-10-21/h2-14,19,28H,15-18,20H2,1H3/t28-/m1/s1
InChIKeyZOYAUPCZDMLHEG-MUUNZHRXSA-N
XLogP4.07
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[(1R)-1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 7338454
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
dimethyl-[2-[[2-[(1S)-1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]ethyl]azanium
CID 7338441
(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909602
3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 3969400
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)-3-(1-methylindol-3-yl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 41168520
(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 7345490
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylindole-3-carboxylate
CID 40703975
4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 71168944

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one (CID 40964690) is (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one is Cn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
The InChIKey is ZOYAUPCZDMLHEG-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-30-19-25(22-11-7-8-14-26(22)30)28-23-12-5-6-13-24(23)29(35)33(28)20-27(34)32-17-15-31(16-18-32)21-9-3-2-4-10-21/h2-14,19,28H,15-18,20H2,1H3/t28-/m1/s1.
What are the key properties of (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one has a molecular weight of 464.57 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 40964690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).