[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid

C25H21N2O4P — CID 170621255

IUPAC[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid
SMILESCOc1ccc2c(c1)c1ncccc1n2Cc1ccc(P(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C25H21N2O4P/c1-30-20-11-14-23-22(16-20)25-24(8-5-15-26-25)27(23)17-18-9-12-21(13-10-18)32(28,29)31-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,28,29)
InChIKeyCLRXSRXTHQNSES-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.14
Rot. Bonds6

About [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid

[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid (PubChem CID 170621255) has the molecular formula C25H21N2O4P and a molecular weight of 444.43 g/mol. Its IUPAC name is [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid.

Molecular Properties

Compound Name[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid
PubChem CID170621255
Molecular FormulaC25H21N2O4P
Molecular Weight444.43 g/mol
Exact Mass444.12
IUPAC Name[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid
SMILESCOc1ccc2c(c1)c1ncccc1n2Cc1ccc(P(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C25H21N2O4P/c1-30-20-11-14-23-22(16-20)25-24(8-5-15-26-25)27(23)17-18-9-12-21(13-10-18)32(28,29)31-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,28,29)
InChIKeyCLRXSRXTHQNSES-UHFFFAOYSA-N
XLogP5.14
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.14
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 [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid?
The IUPAC name of [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid (CID 170621255) is [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid.
What is the SMILES notation for [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid?
The canonical SMILES for [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid is COc1ccc2c(c1)c1ncccc1n2Cc1ccc(P(=O)(O)Oc2ccccc2)cc1.
What is the InChIKey of [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid?
The InChIKey is CLRXSRXTHQNSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O4P/c1-30-20-11-14-23-22(16-20)25-24(8-5-15-26-25)27(23)17-18-9-12-21(13-10-18)32(28,29)31-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,28,29).
What are the key properties of [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid?
[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid has a molecular weight of 444.43 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid is sourced from PubChem (CID 170621255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).