(6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate

C9H9N2O5P — CID 67724966

IUPAC(6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate
SMILESNC(=O)c1ccc2c(OP(=O)(O)O)c[nH]c2c1
InChIInChI=1S/C9H9N2O5P/c10-9(12)5-1-2-6-7(3-5)11-4-8(6)16-17(13,14)15/h1-4,11H,(H2,10,12)(H2,13,14,15)
InChIKeyMBNQTIIMDGHXNL-UHFFFAOYSA-N
MW256.15 g/mol
LogP0.74
Rot. Bonds3

About (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate

(6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate (PubChem CID 67724966) has the molecular formula C9H9N2O5P and a molecular weight of 256.15 g/mol. Its IUPAC name is (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate
PubChem CID67724966
Molecular FormulaC9H9N2O5P
Molecular Weight256.15 g/mol
Exact Mass256.02
IUPAC Name(6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate
SMILESNC(=O)c1ccc2c(OP(=O)(O)O)c[nH]c2c1
InChIInChI=1S/C9H9N2O5P/c10-9(12)5-1-2-6-7(3-5)11-4-8(6)16-17(13,14)15/h1-4,11H,(H2,10,12)(H2,13,14,15)
InChIKeyMBNQTIIMDGHXNL-UHFFFAOYSA-N
XLogP0.74
TPSA125.64 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate
CID 67725362
(6-chloro-1H-indol-3-yl) [(6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl] hydrogen phosphate
CID 16666842
lithium;(2-aminophenyl) dihydrogen phosphate;hydride
CID 175194411
1-(3-bromo-1H-indol-6-yl)ethanone
CID 83897897
6-oxo-5H-phenanthridine-3-carboxamide
CID 140650320
3-phenylbenzamide;phosphoric acid
CID 130454344
4-oxo-1H-quinoline-3,7-dicarbohydrazide
CID 43839929
disodium;1H-indol-3-yl [1H-indol-3-yloxy(oxido)phosphoryl] phosphate
CID 16666794
methyl 3-(ethylcarbamoyl)-1H-indole-6-carboxylate
CID 91491470
8-acetyl-9H-carbazole-2-carboxamide
CID 118680711
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
3-(2-amino-1,1,2,2-tetratritioethyl)-1H-indole-5-carboxamide
CID 53324620

Frequently Asked Questions

What is the IUPAC name of (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate?
The IUPAC name of (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate (CID 67724966) is (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate.
What is the SMILES notation for (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate?
The canonical SMILES for (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate is NC(=O)c1ccc2c(OP(=O)(O)O)c[nH]c2c1.
What is the InChIKey of (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate?
The InChIKey is MBNQTIIMDGHXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O5P/c10-9(12)5-1-2-6-7(3-5)11-4-8(6)16-17(13,14)15/h1-4,11H,(H2,10,12)(H2,13,14,15).
What are the key properties of (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate?
(6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate has a molecular weight of 256.15 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate is sourced from PubChem (CID 67724966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).