2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione

C17H19NO3 — CID 68647559

IUPAC2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc2[nH]cc(C3C(=O)CC(C)(C)CC3=O)c2c1
InChIInChI=1S/C17H19NO3/c1-17(2)7-14(19)16(15(20)8-17)12-9-18-13-5-4-10(21-3)6-11(12)13/h4-6,9,16,18H,7-8H2,1-3H3
InChIKeyMHIJJTRMECMHNC-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.22
Rot. Bonds2

About 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione

2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 68647559) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID68647559
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc2[nH]cc(C3C(=O)CC(C)(C)CC3=O)c2c1
InChIInChI=1S/C17H19NO3/c1-17(2)7-14(19)16(15(20)8-17)12-9-18-13-5-4-10(21-3)6-11(12)13/h4-6,9,16,18H,7-8H2,1-3H3
InChIKeyMHIJJTRMECMHNC-UHFFFAOYSA-N
XLogP3.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione (CID 68647559) is 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione is COc1ccc2[nH]cc(C3C(=O)CC(C)(C)CC3=O)c2c1.
What is the InChIKey of 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is MHIJJTRMECMHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(2)7-14(19)16(15(20)8-17)12-9-18-13-5-4-10(21-3)6-11(12)13/h4-6,9,16,18H,7-8H2,1-3H3.
What are the key properties of 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione?
2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 285.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 68647559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).