2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid

C17H15N3O5 — CID 141173618

IUPAC2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid
SMILESCOc1ccnc2[nH]cc(C(c3cccnc3)C(C(=O)O)C(=O)O)c12
InChIInChI=1S/C17H15N3O5/c1-25-11-4-6-19-15-13(11)10(8-20-15)12(9-3-2-5-18-7-9)14(16(21)22)17(23)24/h2-8,12,14H,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKMENBWPZQYXQRV-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.88
Rot. Bonds6

About 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid

2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid (PubChem CID 141173618) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid
PubChem CID141173618
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid
SMILESCOc1ccnc2[nH]cc(C(c3cccnc3)C(C(=O)O)C(=O)O)c12
InChIInChI=1S/C17H15N3O5/c1-25-11-4-6-19-15-13(11)10(8-20-15)12(9-3-2-5-18-7-9)14(16(21)22)17(23)24/h2-8,12,14H,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKMENBWPZQYXQRV-UHFFFAOYSA-N
XLogP1.88
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-4-[4-[4-(5-Fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-1(2H)-pyridinyl]cyclohexaneacetic acid
CID 90411536
5-(3-methoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 60156098
6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 77106234
US9796708, Example 1351
CID 90412403
N-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl}-D-valine
CID 90412628
US9796708, Example 1353
CID 90413177
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
CID 90413704
US9796708, Example 1355
CID 90419551
US9796708, Example 1329
CID 90419627
4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529739
3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 44529767
4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 44529934

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid?
The IUPAC name of 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid (CID 141173618) is 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid.
What is the SMILES notation for 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid?
The canonical SMILES for 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid is COc1ccnc2[nH]cc(C(c3cccnc3)C(C(=O)O)C(=O)O)c12.
What is the InChIKey of 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid?
The InChIKey is KMENBWPZQYXQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-25-11-4-6-19-15-13(11)10(8-20-15)12(9-3-2-5-18-7-9)14(16(21)22)17(23)24/h2-8,12,14H,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid?
2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid has a molecular weight of 341.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid is sourced from PubChem (CID 141173618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).