3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one

C17H23NO2 — CID 80642952

IUPAC3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one
SMILESCCCOc1ccc2[nH]cc(C(=O)CC(C)(C)C)c2c1
InChIInChI=1S/C17H23NO2/c1-5-8-20-12-6-7-15-13(9-12)14(11-18-15)16(19)10-17(2,3)4/h6-7,9,11,18H,5,8,10H2,1-4H3
InChIKeyKBNRWTPRDPHASG-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.58
Rot. Bonds5

About 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one

3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one (PubChem CID 80642952) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one
PubChem CID80642952
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one
SMILESCCCOc1ccc2[nH]cc(C(=O)CC(C)(C)C)c2c1
InChIInChI=1S/C17H23NO2/c1-5-8-20-12-6-7-15-13(9-12)14(11-18-15)16(19)10-17(2,3)4/h6-7,9,11,18H,5,8,10H2,1-4H3
InChIKeyKBNRWTPRDPHASG-UHFFFAOYSA-N
XLogP4.58
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80643674
oxolan-2-yl-(5-propoxy-1H-indol-3-yl)methanone
CID 80643741
cyclohexyl-(5-propoxy-1H-indol-3-yl)methanone
CID 80649092
furan-3-yl-(5-propoxy-1H-indol-3-yl)methanone
CID 80643315
3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80649238
1-(5-ethoxy-1H-indol-3-yl)heptan-1-one
CID 114752203
1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one
CID 80649085
3-bromo-6-propoxy-1H-quinolin-4-one
CID 114759446
1-(5-methoxy-1H-indol-3-yl)nonan-1-one
CID 65448551
2-(5-propoxy-1H-indol-3-yl)acetaldehyde
CID 144631653
1-(5-ethoxy-1H-indol-3-yl)-2-methylpentan-1-one
CID 80642881
4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 21469454

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one (CID 80642952) is 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one is CCCOc1ccc2[nH]cc(C(=O)CC(C)(C)C)c2c1.
What is the InChIKey of 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one?
The InChIKey is KBNRWTPRDPHASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-8-20-12-6-7-15-13(9-12)14(11-18-15)16(19)10-17(2,3)4/h6-7,9,11,18H,5,8,10H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one?
3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one has a molecular weight of 273.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 80642952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).