2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione

C25H25BrN2O2 — CID 66801577

IUPAC2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione
SMILESCc1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C25H25BrN2O2/c1-16-11-12-20-21(15-16)27(23(26)22(20)17-7-3-2-4-8-17)13-14-28-24(29)18-9-5-6-10-19(18)25(28)30/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3
InChIKeyMOASROQOOZKKLU-UHFFFAOYSA-N
MW465.39 g/mol
LogP6.06
Rot. Bonds4

About 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione

2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 66801577) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione
PubChem CID66801577
Molecular FormulaC25H25BrN2O2
Molecular Weight465.39 g/mol
Exact Mass464.11
IUPAC Name2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione
SMILESCc1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C25H25BrN2O2/c1-16-11-12-20-21(15-16)27(23(26)22(20)17-7-3-2-4-8-17)13-14-28-24(29)18-9-5-6-10-19(18)25(28)30/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3
InChIKeyMOASROQOOZKKLU-UHFFFAOYSA-N
XLogP6.06
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione (CID 66801577) is 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione is Cc1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is MOASROQOOZKKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c1-16-11-12-20-21(15-16)27(23(26)22(20)17-7-3-2-4-8-17)13-14-28-24(29)18-9-5-6-10-19(18)25(28)30/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3.
What are the key properties of 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 465.39 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 66801577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).