[difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid

C11H11F2N2O4P — CID 169170618

IUPAC[difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid
SMILESCNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2[nH]1
InChIInChI=1S/C11H11F2N2O4P/c1-14-10(16)9-5-6-4-7(2-3-8(6)15-9)11(12,13)20(17,18)19/h2-5,15H,1H3,(H,14,16)(H2,17,18,19)
InChIKeyXSUNCHLJJQIWDM-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.75
Rot. Bonds3

About [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid

[difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid (PubChem CID 169170618) has the molecular formula C11H11F2N2O4P and a molecular weight of 304.19 g/mol. Its IUPAC name is [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid
PubChem CID169170618
Molecular FormulaC11H11F2N2O4P
Molecular Weight304.19 g/mol
Exact Mass304.04
IUPAC Name[difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid
SMILESCNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2[nH]1
InChIInChI=1S/C11H11F2N2O4P/c1-14-10(16)9-5-6-4-7(2-3-8(6)15-9)11(12,13)20(17,18)19/h2-5,15H,1H3,(H,14,16)(H2,17,18,19)
InChIKeyXSUNCHLJJQIWDM-UHFFFAOYSA-N
XLogP1.75
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-methyl-1H-indole-2-carboxamide
CID 63117746
N-methyl-5-methylsulfonyl-1H-indole-2-carboxamide
CID 175836307
N-(1-phenylethyl)-5-(trifluoromethyl)-1H-indole-2-carboxamide
CID 123184701
N,N-dimethyl-5-(trifluoromethyl)-1H-indole-2-carboxamide
CID 126644745
5-[(6-fluoropyrimidin-4-yl)amino]-N-methyl-1H-indole-2-carboxamide
CID 154798871
5-methoxy-N-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 11067605
N-[(2-ethylphenyl)methyl]-N'-[2-(methylcarbamoyl)-1H-indol-5-yl]oxamide
CID 167951270
5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid
CID 58572882
[[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 169067058
[[7-[difluoro(phosphono)methyl]naphthalen-2-yl]-difluoromethyl]-hydroxyphosphinate
CID 91930935
N-(2-methylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]-1H-indole-2-carboxamide
CID 83280456
5-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-N-methyl-1H-indole-2-carboxamide
CID 136538752

Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid (CID 169170618) is [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid is CNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2[nH]1.
What is the InChIKey of [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid?
The InChIKey is XSUNCHLJJQIWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N2O4P/c1-14-10(16)9-5-6-4-7(2-3-8(6)15-9)11(12,13)20(17,18)19/h2-5,15H,1H3,(H,14,16)(H2,17,18,19).
What are the key properties of [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid?
[difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid has a molecular weight of 304.19 g/mol, XLogP of 1.75, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-(methylcarbamoyl)-1H-indol-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169170618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).