1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid

C18H14N2O3 — CID 177185591

IUPAC1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=Cc1cnc2c(ccn2-c2ccc(C3(C(=O)O)CC3)cc2)c1
InChIInChI=1S/C18H14N2O3/c21-11-12-9-13-5-8-20(16(13)19-10-12)15-3-1-14(2-4-15)18(6-7-18)17(22)23/h1-5,8-11H,6-7H2,(H,22,23)
InChIKeyJJJBPTKBVQIMRT-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 177185591) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID177185591
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=Cc1cnc2c(ccn2-c2ccc(C3(C(=O)O)CC3)cc2)c1
InChIInChI=1S/C18H14N2O3/c21-11-12-9-13-5-8-20(16(13)19-10-12)15-3-1-14(2-4-15)18(6-7-18)17(22)23/h1-5,8-11H,6-7H2,(H,22,23)
InChIKeyJJJBPTKBVQIMRT-UHFFFAOYSA-N
XLogP2.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid (CID 177185591) is 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid is O=Cc1cnc2c(ccn2-c2ccc(C3(C(=O)O)CC3)cc2)c1.
What is the InChIKey of 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JJJBPTKBVQIMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-11-12-9-13-5-8-20(16(13)19-10-12)15-3-1-14(2-4-15)18(6-7-18)17(22)23/h1-5,8-11H,6-7H2,(H,22,23).
What are the key properties of 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 177185591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).