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

C35H32N4O8 — CID 158050878

IUPAC2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid
SMILESCOc1ccnc2[nH]cc(C(CC(=O)O)c3ccccc3)c12.COc1ccnc2[nH]cc(C(c3ccccc3)C(C(=O)O)C(=O)O)c12
InChIInChI=1S/C18H16N2O5.C17H16N2O3/c1-25-12-7-8-19-16-14(12)11(9-20-16)13(10-5-3-2-4-6-10)15(17(21)22)18(23)24;1-22-14-7-8-18-17-16(14)13(10-19-17)12(9-15(20)21)11-5-3-2-4-6-11/h2-9,13,15H,1H3,(H,19,20)(H,21,22)(H,23,24);2-8,10,12H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyFJLTXUHEKDZUMB-UHFFFAOYSA-N
MW636.66 g/mol
LogP5.67
Rot. Bonds11

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

2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid (PubChem CID 158050878) has the molecular formula C35H32N4O8 and a molecular weight of 636.66 g/mol. Its IUPAC name is 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid
PubChem CID158050878
Molecular FormulaC35H32N4O8
Molecular Weight636.66 g/mol
Exact Mass636.22
IUPAC Name2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid
SMILESCOc1ccnc2[nH]cc(C(CC(=O)O)c3ccccc3)c12.COc1ccnc2[nH]cc(C(c3ccccc3)C(C(=O)O)C(=O)O)c12
InChIInChI=1S/C18H16N2O5.C17H16N2O3/c1-25-12-7-8-19-16-14(12)11(9-20-16)13(10-5-3-2-4-6-10)15(17(21)22)18(23)24;1-22-14-7-8-18-17-16(14)13(10-19-17)12(9-15(20)21)11-5-3-2-4-6-11/h2-9,13,15H,1H3,(H,19,20)(H,21,22)(H,23,24);2-8,10,12H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyFJLTXUHEKDZUMB-UHFFFAOYSA-N
XLogP5.67
TPSA187.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 55.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid with MolForge

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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
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
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
US9796708, Example 1270
CID 90419587
US9796708, Example 1363
CID 90419651
US9796708, Example 1225
CID 90419725
US9796708, Example 1173
CID 90420119
US9796708, Example 1104
CID 90420644
US9796708, Example 1223
CID 90420816
US9796708, Example 1252
CID 118897235

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid (CID 158050878) is 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid is COc1ccnc2[nH]cc(C(CC(=O)O)c3ccccc3)c12.COc1ccnc2[nH]cc(C(c3ccccc3)C(C(=O)O)C(=O)O)c12.
What is the InChIKey of 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid?
The InChIKey is FJLTXUHEKDZUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5.C17H16N2O3/c1-25-12-7-8-19-16-14(12)11(9-20-16)13(10-5-3-2-4-6-10)15(17(21)22)18(23)24;1-22-14-7-8-18-17-16(14)13(10-19-17)12(9-15(20)21)11-5-3-2-4-6-11/h2-9,13,15H,1H3,(H,19,20)(H,21,22)(H,23,24);2-8,10,12H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid?
2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid has a molecular weight of 636.66 g/mol, XLogP of 5.67, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]propanedioic acid;3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 158050878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).