1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole

C21H26NO4P — CID 58896000

IUPAC1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole
SMILESCCOP(=O)(COc1cccc2c1cc(C)n2Cc1ccccc1)OCC
InChIInChI=1S/C21H26NO4P/c1-4-25-27(23,26-5-2)16-24-21-13-9-12-20-19(21)14-17(3)22(20)15-18-10-7-6-8-11-18/h6-14H,4-5,15-16H2,1-3H3
InChIKeyPJKCDZNPLPRFPW-UHFFFAOYSA-N
MW387.42 g/mol
LogP5.60
Rot. Bonds9

About 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole

1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole (PubChem CID 58896000) has the molecular formula C21H26NO4P and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole.

Molecular Properties

Compound Name1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole
PubChem CID58896000
Molecular FormulaC21H26NO4P
Molecular Weight387.42 g/mol
Exact Mass387.16
IUPAC Name1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole
SMILESCCOP(=O)(COc1cccc2c1cc(C)n2Cc1ccccc1)OCC
InChIInChI=1S/C21H26NO4P/c1-4-25-27(23,26-5-2)16-24-21-13-9-12-20-19(21)14-17(3)22(20)15-18-10-7-6-8-11-18/h6-14H,4-5,15-16H2,1-3H3
InChIKeyPJKCDZNPLPRFPW-UHFFFAOYSA-N
XLogP5.60
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 55.60
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

1-Ethyl-5-methoxy-2-(4-methoxyphenyl)-3-methylindole
CID 626468
3-methoxy-9-methyl-9H-carbazole
CID 2059429
5-(benzyloxy)-1,2-dimethyl-1H-indole
CID 975124
N-Methylpsilocybine
CID 29101
6-Methoxy-1-(3-methylbutyl)indole
CID 44359444
Phosphoric acid mono-[1-butyl-3-(2-dimethylamino-ethyl)-1H-indol-4-yl] ester
CID 44404887
6-methoxy-1-methyl-1H-indole
CID 4777929
4-Methoxy-1-methylindole
CID 595238
N-[2-(4-methoxy-1-phenylindol-2-yl)ethyl]acetamide
CID 10518884
N-[2-(4-methoxy-1-phenylindol-2-yl)ethyl]propanamide
CID 10567865
N-[(1-benzyl-4-methoxyindol-2-yl)methyl]propanamide
CID 10639585
N-[2-(1-benzyl-4-methoxyindol-2-yl)ethyl]propanamide
CID 10640625

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole?
The IUPAC name of 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole (CID 58896000) is 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole.
What is the SMILES notation for 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole?
The canonical SMILES for 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole is CCOP(=O)(COc1cccc2c1cc(C)n2Cc1ccccc1)OCC.
What is the InChIKey of 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole?
The InChIKey is PJKCDZNPLPRFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO4P/c1-4-25-27(23,26-5-2)16-24-21-13-9-12-20-19(21)14-17(3)22(20)15-18-10-7-6-8-11-18/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole?
1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole has a molecular weight of 387.42 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole is sourced from PubChem (CID 58896000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).