(3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one

C29H29N5O2 — CID 27866197

IUPAC(3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C29H29N5O2/c1-20-27(23-10-4-5-11-24(23)31-20)28-21-8-2-3-9-22(21)29(36)34(28)15-13-26(35)33-18-16-32(17-19-33)25-12-6-7-14-30-25/h2-12,14,28,31H,13,15-19H2,1H3/t28-/m1/s1
InChIKeyYRWPGCHFSRJSMB-MUUNZHRXSA-N
MW479.58 g/mol
LogP4.16
Rot. Bonds5

About (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one

(3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one (PubChem CID 27866197) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
PubChem CID27866197
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name(3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C29H29N5O2/c1-20-27(23-10-4-5-11-24(23)31-20)28-21-8-2-3-9-22(21)29(36)34(28)15-13-26(35)33-18-16-32(17-19-33)25-12-6-7-14-30-25/h2-12,14,28,31H,13,15-19H2,1H3/t28-/m1/s1
InChIKeyYRWPGCHFSRJSMB-MUUNZHRXSA-N
XLogP4.16
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 17018854
(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909603
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one
CID 40975970
N'-[3-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-3-phenylpropanehydrazide
CID 17018874
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 4573349
4-fluoro-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 113202736
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92543665
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
8-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]quinazolin-4-one
CID 51272117

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one (CID 27866197) is (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one is Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
The InChIKey is YRWPGCHFSRJSMB-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-20-27(23-10-4-5-11-24(23)31-20)28-21-8-2-3-9-22(21)29(36)34(28)15-13-26(35)33-18-16-32(17-19-33)25-12-6-7-14-30-25/h2-12,14,28,31H,13,15-19H2,1H3/t28-/m1/s1.
What are the key properties of (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one?
(3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one has a molecular weight of 479.58 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one is sourced from PubChem (CID 27866197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).