(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one

C25H28N4O2 — CID 7338482

IUPAC(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)c2ccccc2n1C
InChIInChI=1S/C25H28N4O2/c1-17-23(20-10-6-7-11-21(20)27(17)3)24-18-8-4-5-9-19(18)25(31)29(24)16-22(30)28-14-12-26(2)13-15-28/h4-11,24H,12-16H2,1-3H3/t24-/m1/s1
InChIKeyAOSFROXALCRYHJ-XMMPIXPASA-N
MW416.53 g/mol
LogP2.81
Rot. Bonds3

About (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one

(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 7338482) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID7338482
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)c2ccccc2n1C
InChIInChI=1S/C25H28N4O2/c1-17-23(20-10-6-7-11-21(20)27(17)3)24-18-8-4-5-9-19(18)25(31)29(24)16-22(30)28-14-12-26(2)13-15-28/h4-11,24H,12-16H2,1-3H3/t24-/m1/s1
InChIKeyAOSFROXALCRYHJ-XMMPIXPASA-N
XLogP2.81
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (CID 7338482) is (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one is Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)c2ccccc2n1C.
What is the InChIKey of (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is AOSFROXALCRYHJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17-23(20-10-6-7-11-21(20)27(17)3)24-18-8-4-5-9-19(18)25(31)29(24)16-22(30)28-14-12-26(2)13-15-28/h4-11,24H,12-16H2,1-3H3/t24-/m1/s1.
What are the key properties of (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 416.53 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 7338482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).