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

C19H16ClN3O8 — CID 158788774

IUPAC2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid
SMILESO=C(O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2nccc(Cl)c12.O=C(O)CC(=O)O
InChIInChI=1S/C16H12ClN3O4.C3H4O4/c17-10-3-5-19-14-12(10)9(7-20-14)11(8-2-1-4-18-6-8)13(15(21)22)16(23)24;4-2(5)1-3(6)7/h1-7,11,13H,(H,19,20)(H,21,22)(H,23,24);1H2,(H,4,5)(H,6,7)
InChIKeyIRZYLJGSOUWMQT-UHFFFAOYSA-N
MW449.80 g/mol
LogP2.07
Rot. Bonds7

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

2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid (PubChem CID 158788774) has the molecular formula C19H16ClN3O8 and a molecular weight of 449.80 g/mol. Its IUPAC name is 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid.

Molecular Properties

Compound Name2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid
PubChem CID158788774
Molecular FormulaC19H16ClN3O8
Molecular Weight449.80 g/mol
Exact Mass449.06
IUPAC Name2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid
SMILESO=C(O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2nccc(Cl)c12.O=C(O)CC(=O)O
InChIInChI=1S/C16H12ClN3O4.C3H4O4/c17-10-3-5-19-14-12(10)9(7-20-14)11(8-2-1-4-18-6-8)13(15(21)22)16(23)24;4-2(5)1-3(6)7/h1-7,11,13H,(H,19,20)(H,21,22)(H,23,24);1H2,(H,4,5)(H,6,7)
InChIKeyIRZYLJGSOUWMQT-UHFFFAOYSA-N
XLogP2.07
TPSA190.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-Azatryptophan
CID 5354789
7-Aza-L-tryptophan
CID 7000165
5-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpentan-1-ol
CID 49830336
DL-7-Azatryptophan hydrate
CID 24801922
7-Azatryptophan Monohydrate
CID 53471028
3-(3-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56863377
4-(2-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56877562
7-Aza-D-tryptophan
CID 7212364
2-{4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}acetic acid hydrochloride
CID 132300899
4-(1H-pyrrolo(2,3-b)pyridin-3-yl)butanoic acid
CID 165700039
3-[3-(1h-Pyrrolo[2,3-B]pyridin-5-Yl)phenyl]propanoic Acid
CID 57411982
4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-phenylbutan-2-one
CID 11716366

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid?
The IUPAC name of 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid (CID 158788774) is 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid.
What is the SMILES notation for 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid?
The canonical SMILES for 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid is O=C(O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2nccc(Cl)c12.O=C(O)CC(=O)O.
What is the InChIKey of 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid?
The InChIKey is IRZYLJGSOUWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4.C3H4O4/c17-10-3-5-19-14-12(10)9(7-20-14)11(8-2-1-4-18-6-8)13(15(21)22)16(23)24;4-2(5)1-3(6)7/h1-7,11,13H,(H,19,20)(H,21,22)(H,23,24);1H2,(H,4,5)(H,6,7).
What are the key properties of 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid?
2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid has a molecular weight of 449.80 g/mol, XLogP of 2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;propanedioic acid is sourced from PubChem (CID 158788774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).