3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole

C18H23N2O4P — CID 54111264

IUPAC3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole
SMILESCCOCc1cccc2[nH]c3cnc(P(=O)(OCC)OCC)cc3c12
InChIInChI=1S/C18H23N2O4P/c1-4-22-12-13-8-7-9-15-18(13)14-10-17(19-11-16(14)20-15)25(21,23-5-2)24-6-3/h7-11,20H,4-6,12H2,1-3H3
InChIKeyNHGIDDHFQSTGMI-UHFFFAOYSA-N
MW362.37 g/mol
LogP4.14
Rot. Bonds8

About 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole

3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole (PubChem CID 54111264) has the molecular formula C18H23N2O4P and a molecular weight of 362.37 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole
PubChem CID54111264
Molecular FormulaC18H23N2O4P
Molecular Weight362.37 g/mol
Exact Mass362.14
IUPAC Name3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole
SMILESCCOCc1cccc2[nH]c3cnc(P(=O)(OCC)OCC)cc3c12
InChIInChI=1S/C18H23N2O4P/c1-4-22-12-13-8-7-9-15-18(13)14-10-17(19-11-16(14)20-15)25(21,23-5-2)24-6-3/h7-11,20H,4-6,12H2,1-3H3
InChIKeyNHGIDDHFQSTGMI-UHFFFAOYSA-N
XLogP4.14
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole (CID 54111264) is 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole is CCOCc1cccc2[nH]c3cnc(P(=O)(OCC)OCC)cc3c12.
What is the InChIKey of 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole?
The InChIKey is NHGIDDHFQSTGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O4P/c1-4-22-12-13-8-7-9-15-18(13)14-10-17(19-11-16(14)20-15)25(21,23-5-2)24-6-3/h7-11,20H,4-6,12H2,1-3H3.
What are the key properties of 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole?
3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole has a molecular weight of 362.37 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-5-(ethoxymethyl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 54111264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).