3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole

C37H40N4O7P2 — CID 88644963

IUPAC3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole
SMILESCCOP(=O)(OCC)c1cc2c(cn1)[nH]c1cccc(OCc3ccccc3)c12.CCOP(=O)(OCC)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C22H23N2O4P.C15H17N2O3P/c1-3-27-29(25,28-4-2)21-13-17-19(14-23-21)24-18-11-8-12-20(22(17)18)26-15-16-9-6-5-7-10-16;1-3-19-21(18,20-4-2)15-9-12-11-7-5-6-8-13(11)17-14(12)10-16-15/h5-14,24H,3-4,15H2,1-2H3;5-10,17H,3-4H2,1-2H3
InChIKeyCNJSBOOAXURBCT-UHFFFAOYSA-N
MW714.70 g/mol
LogP8.79
Rot. Bonds13

About 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole

3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole (PubChem CID 88644963) has the molecular formula C37H40N4O7P2 and a molecular weight of 714.70 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole
PubChem CID88644963
Molecular FormulaC37H40N4O7P2
Molecular Weight714.70 g/mol
Exact Mass714.24
IUPAC Name3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole
SMILESCCOP(=O)(OCC)c1cc2c(cn1)[nH]c1cccc(OCc3ccccc3)c12.CCOP(=O)(OCC)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C22H23N2O4P.C15H17N2O3P/c1-3-27-29(25,28-4-2)21-13-17-19(14-23-21)24-18-11-8-12-20(22(17)18)26-15-16-9-6-5-7-10-16;1-3-19-21(18,20-4-2)15-9-12-11-7-5-6-8-13(11)17-14(12)10-16-15/h5-14,24H,3-4,15H2,1-2H3;5-10,17H,3-4H2,1-2H3
InChIKeyCNJSBOOAXURBCT-UHFFFAOYSA-N
XLogP8.79
TPSA137.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.70
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole
CID 54111264
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
4-[[4-(trifluoromethyl)phenyl]methoxy]-9H-carbazole
CID 175538568
1-diethoxyphosphoryl-4-methyl-2-phenylmethoxybenzene
CID 90989382
1-methoxy-5,7-dihydroindolo[2,3-b]carbazole
CID 141287625
1-(3-hydroxy-4-phenylmethoxy-1H-indol-2-yl)ethanone
CID 67641963
ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640912
trimethyl-[(4-phenylmethoxy-1H-indol-2-yl)methyl]azanium iodide
CID 134990594
ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392780
ethyl 4-(methoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392789
(3-methyl-4-phenylmethoxy-1H-indol-2-yl)methanol
CID 154159403
4-(2,2-dimethylpropoxy)-9H-carbazole
CID 59827319

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole (CID 88644963) is 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole is CCOP(=O)(OCC)c1cc2c(cn1)[nH]c1cccc(OCc3ccccc3)c12.CCOP(=O)(OCC)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole?
The InChIKey is CNJSBOOAXURBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O4P.C15H17N2O3P/c1-3-27-29(25,28-4-2)21-13-17-19(14-23-21)24-18-11-8-12-20(22(17)18)26-15-16-9-6-5-7-10-16;1-3-19-21(18,20-4-2)15-9-12-11-7-5-6-8-13(11)17-14(12)10-16-15/h5-14,24H,3-4,15H2,1-2H3;5-10,17H,3-4H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole?
3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole has a molecular weight of 714.70 g/mol, XLogP of 8.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-5-phenylmethoxy-9H-pyrido[3,4-b]indole;3-diethoxyphosphoryl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 88644963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).