1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one

C16H22NO5P — CID 102085715

IUPAC1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one
SMILESCOc1ccc2[nH]cc(C(C)CC(=O)CP(=O)(OC)OC)c2c1
InChIInChI=1S/C16H22NO5P/c1-11(7-12(18)10-23(19,21-3)22-4)15-9-17-16-6-5-13(20-2)8-14(15)16/h5-6,8-9,11,17H,7,10H2,1-4H3
InChIKeyLPEHXOCCTFFKLY-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.73
Rot. Bonds8

About 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one

1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one (PubChem CID 102085715) has the molecular formula C16H22NO5P and a molecular weight of 339.33 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one
PubChem CID102085715
Molecular FormulaC16H22NO5P
Molecular Weight339.33 g/mol
Exact Mass339.12
IUPAC Name1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one
SMILESCOc1ccc2[nH]cc(C(C)CC(=O)CP(=O)(OC)OC)c2c1
InChIInChI=1S/C16H22NO5P/c1-11(7-12(18)10-23(19,21-3)22-4)15-9-17-16-6-5-13(20-2)8-14(15)16/h5-6,8-9,11,17H,7,10H2,1-4H3
InChIKeyLPEHXOCCTFFKLY-UHFFFAOYSA-N
XLogP3.73
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
3-(5-ethoxy-1H-indol-3-yl)butanoic acid
CID 82277509
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 129114771
ethyl 2-(5-methoxy-1H-indol-3-yl)-3-methylpentanoate
CID 102584304
ethyl 3-(5-methoxy-1H-indol-3-yl)pentanoate
CID 54293659
3-(3,4-dichlorophenyl)-3-(5-methoxy-1H-indol-3-yl)propanamide
CID 83284948
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760
N-[1-(5-methoxy-1H-indol-3-yl)propyl]propanamide
CID 175009120
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 98042413

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one (CID 102085715) is 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one is COc1ccc2[nH]cc(C(C)CC(=O)CP(=O)(OC)OC)c2c1.
What is the InChIKey of 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one?
The InChIKey is LPEHXOCCTFFKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO5P/c1-11(7-12(18)10-23(19,21-3)22-4)15-9-17-16-6-5-13(20-2)8-14(15)16/h5-6,8-9,11,17H,7,10H2,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one?
1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one has a molecular weight of 339.33 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one is sourced from PubChem (CID 102085715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).