1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione

C13H15NO3 — CID 19612116

IUPAC1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione
SMILESCOc1ccc2c(c1)N(C(=O)CC(C)=O)CC2
InChIInChI=1S/C13H15NO3/c1-9(15)7-13(16)14-6-5-10-3-4-11(17-2)8-12(10)14/h3-4,8H,5-7H2,1-2H3
InChIKeyYPFHDWRCAHOXMB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.56
Rot. Bonds3

About 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione

1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione (PubChem CID 19612116) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione
PubChem CID19612116
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione
SMILESCOc1ccc2c(c1)N(C(=O)CC(C)=O)CC2
InChIInChI=1S/C13H15NO3/c1-9(15)7-13(16)14-6-5-10-3-4-11(17-2)8-12(10)14/h3-4,8H,5-7H2,1-2H3
InChIKeyYPFHDWRCAHOXMB-UHFFFAOYSA-N
XLogP1.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119310079
1-(5-methoxy-2,3-dihydroindol-1-yl)-3-(methylamino)propan-1-one
CID 83624058
1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 66680335
1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxyethanone
CID 110749866
1-(4-methoxybenzoyl)-N-methyl-2,3-dihydroindole-6-carboxamide
CID 53160326
ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate
CID 66678879
1-[[4-(6-methoxy-2,3-dihydroindole-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 167792230
1-(4-methoxybenzoyl)-N-(4-methoxyphenyl)-2,3-dihydroindole-6-carboxamide
CID 53160317
3-(2,3-dihydroindol-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947050
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
1-(5-methoxy-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
CID 110714096
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione?
The IUPAC name of 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione (CID 19612116) is 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione is COc1ccc2c(c1)N(C(=O)CC(C)=O)CC2.
What is the InChIKey of 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione?
The InChIKey is YPFHDWRCAHOXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(15)7-13(16)14-6-5-10-3-4-11(17-2)8-12(10)14/h3-4,8H,5-7H2,1-2H3.
What are the key properties of 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione?
1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione has a molecular weight of 233.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione is sourced from PubChem (CID 19612116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).