[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid

C13H19N2O4P — CID 23435554

IUPAC[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid
SMILESO=C(CCCCc1ccc2c(n1)NCC2)CP(=O)(O)O
InChIInChI=1S/C13H19N2O4P/c16-12(9-20(17,18)19)4-2-1-3-11-6-5-10-7-8-14-13(10)15-11/h5-6H,1-4,7-9H2,(H,14,15)(H2,17,18,19)
InChIKeyHYDVGIDLRDOCQO-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.51
Rot. Bonds7

About [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid

[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid (PubChem CID 23435554) has the molecular formula C13H19N2O4P and a molecular weight of 298.28 g/mol. Its IUPAC name is [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid.

Molecular Properties

Compound Name[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid
PubChem CID23435554
Molecular FormulaC13H19N2O4P
Molecular Weight298.28 g/mol
Exact Mass298.11
IUPAC Name[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid
SMILESO=C(CCCCc1ccc2c(n1)NCC2)CP(=O)(O)O
InChIInChI=1S/C13H19N2O4P/c16-12(9-20(17,18)19)4-2-1-3-11-6-5-10-7-8-14-13(10)15-11/h5-6H,1-4,7-9H2,(H,14,15)(H2,17,18,19)
InChIKeyHYDVGIDLRDOCQO-UHFFFAOYSA-N
XLogP1.51
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
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CID 22082680
7-(8,8-difluoro-6-methylideneoctyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473822
7-(9,9-difluoro-5-methylidenenonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473684
(2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 54249344
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139467801
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
tert-butyl N-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]carbamate
CID 46941832
3-(6-methoxypyridazin-3-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 18475429
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 122499720

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid?
The IUPAC name of [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid (CID 23435554) is [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid.
What is the SMILES notation for [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid?
The canonical SMILES for [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid is O=C(CCCCc1ccc2c(n1)NCC2)CP(=O)(O)O.
What is the InChIKey of [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid?
The InChIKey is HYDVGIDLRDOCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O4P/c16-12(9-20(17,18)19)4-2-1-3-11-6-5-10-7-8-14-13(10)15-11/h5-6H,1-4,7-9H2,(H,14,15)(H2,17,18,19).
What are the key properties of [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid?
[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid has a molecular weight of 298.28 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-oxohexyl]phosphonic acid is sourced from PubChem (CID 23435554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).