1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one

C16H22NO4P — CID 102085710

IUPAC1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one
SMILESCOP(=O)(CC(=O)CC(C)c1cn(C)c2ccccc12)OC
InChIInChI=1S/C16H22NO4P/c1-12(9-13(18)11-22(19,20-3)21-4)15-10-17(2)16-8-6-5-7-14(15)16/h5-8,10,12H,9,11H2,1-4H3
InChIKeyZYJVXGOIYQYGFQ-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.73
Rot. Bonds7

About 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one

1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one (PubChem CID 102085710) has the molecular formula C16H22NO4P and a molecular weight of 323.33 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one
PubChem CID102085710
Molecular FormulaC16H22NO4P
Molecular Weight323.33 g/mol
Exact Mass323.13
IUPAC Name1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one
SMILESCOP(=O)(CC(=O)CC(C)c1cn(C)c2ccccc12)OC
InChIInChI=1S/C16H22NO4P/c1-12(9-13(18)11-22(19,20-3)21-4)15-10-17(2)16-8-6-5-7-14(15)16/h5-8,10,12H,9,11H2,1-4H3
InChIKeyZYJVXGOIYQYGFQ-UHFFFAOYSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(1-methylindol-3-yl)-1-phenylbutan-1-one
CID 101252968
methyl 2-(1-methylindol-3-yl)propanoate
CID 11117483
1-methyl-3-(4-methylpentan-2-yl)indole
CID 129132134
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
6-(1-methylindol-3-yl)heptanoic acid
CID 112512728
methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
CID 101458793
1-methyl-3-propan-2-ylindole
CID 10942942
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 171226492
N-cyclopropyl-3-(1-methylindol-3-yl)-3-phenylpropanamide
CID 42774766
3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanoic acid
CID 3542496
1-(1-methylindol-3-yl)-2-sulfanylethanol
CID 116830001

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one (CID 102085710) is 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one is COP(=O)(CC(=O)CC(C)c1cn(C)c2ccccc12)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one?
The InChIKey is ZYJVXGOIYQYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO4P/c1-12(9-13(18)11-22(19,20-3)21-4)15-10-17(2)16-8-6-5-7-14(15)16/h5-8,10,12H,9,11H2,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one?
1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one has a molecular weight of 323.33 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one is sourced from PubChem (CID 102085710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).