[4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate

C26H32N2O3 — CID 46917343

IUPAC[4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate
SMILESCc1cccc2c1NC(=O)C2(c1ccc(OC(=O)CN(C)C)cc1)C1CCCCCC1
InChIInChI=1S/C26H32N2O3/c1-18-9-8-12-22-24(18)27-25(30)26(22,19-10-6-4-5-7-11-19)20-13-15-21(16-14-20)31-23(29)17-28(2)3/h8-9,12-16,19H,4-7,10-11,17H2,1-3H3,(H,27,30)
InChIKeyOPLXKQRFJSCAMI-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.67
Rot. Bonds5

About [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate

[4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate (PubChem CID 46917343) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate
PubChem CID46917343
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name[4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate
SMILESCc1cccc2c1NC(=O)C2(c1ccc(OC(=O)CN(C)C)cc1)C1CCCCCC1
InChIInChI=1S/C26H32N2O3/c1-18-9-8-12-22-24(18)27-25(30)26(22,19-10-6-4-5-7-11-19)20-13-15-21(16-14-20)31-23(29)17-28(2)3/h8-9,12-16,19H,4-7,10-11,17H2,1-3H3,(H,27,30)
InChIKeyOPLXKQRFJSCAMI-UHFFFAOYSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate?
The IUPAC name of [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate (CID 46917343) is [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate.
What is the SMILES notation for [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate?
The canonical SMILES for [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate is Cc1cccc2c1NC(=O)C2(c1ccc(OC(=O)CN(C)C)cc1)C1CCCCCC1.
What is the InChIKey of [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate?
The InChIKey is OPLXKQRFJSCAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18-9-8-12-22-24(18)27-25(30)26(22,19-10-6-4-5-7-11-19)20-13-15-21(16-14-20)31-23(29)17-28(2)3/h8-9,12-16,19H,4-7,10-11,17H2,1-3H3,(H,27,30).
What are the key properties of [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate?
[4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate has a molecular weight of 420.55 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate is sourced from PubChem (CID 46917343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).