2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone

C36H37N5O7 — CID 159019600

IUPAC2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone
SMILESCC(=O)C1=CCc2cnccc21.CC(=O)c1cn(CC(=O)O)c2cnccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cnccc12
InChIInChI=1S/C15H18N2O3.C11H10N2O3.C10H9NO/c1-10(18)12-8-17(9-14(19)20-15(2,3)4)13-7-16-6-5-11(12)13;1-7(14)9-5-13(6-11(15)16)10-4-12-3-2-8(9)10;1-7(12)9-3-2-8-6-11-5-4-10(8)9/h5-8H,9H2,1-4H3;2-5H,6H2,1H3,(H,15,16);3-6H,2H2,1H3
InChIKeyJTNFAWJACIJSCC-UHFFFAOYSA-N
MW651.72 g/mol
LogP5.51
Rot. Bonds7

About 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone

2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone (PubChem CID 159019600) has the molecular formula C36H37N5O7 and a molecular weight of 651.72 g/mol. Its IUPAC name is 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone
PubChem CID159019600
Molecular FormulaC36H37N5O7
Molecular Weight651.72 g/mol
Exact Mass651.27
IUPAC Name2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone
SMILESCC(=O)C1=CCc2cnccc21.CC(=O)c1cn(CC(=O)O)c2cnccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cnccc12
InChIInChI=1S/C15H18N2O3.C11H10N2O3.C10H9NO/c1-10(18)12-8-17(9-14(19)20-15(2,3)4)13-7-16-6-5-11(12)13;1-7(14)9-5-13(6-11(15)16)10-4-12-3-2-8(9)10;1-7(12)9-3-2-8-6-11-5-4-10(8)9/h5-8H,9H2,1-4H3;2-5H,6H2,1H3,(H,15,16);3-6H,2H2,1H3
InChIKeyJTNFAWJACIJSCC-UHFFFAOYSA-N
XLogP5.51
TPSA163.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone?
The IUPAC name of 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone (CID 159019600) is 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone is CC(=O)C1=CCc2cnccc21.CC(=O)c1cn(CC(=O)O)c2cnccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cnccc12.
What is the InChIKey of 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone?
The InChIKey is JTNFAWJACIJSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.C11H10N2O3.C10H9NO/c1-10(18)12-8-17(9-14(19)20-15(2,3)4)13-7-16-6-5-11(12)13;1-7(14)9-5-13(6-11(15)16)10-4-12-3-2-8(9)10;1-7(12)9-3-2-8-6-11-5-4-10(8)9/h5-8H,9H2,1-4H3;2-5H,6H2,1H3,(H,15,16);3-6H,2H2,1H3.
What are the key properties of 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone?
2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone has a molecular weight of 651.72 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone is sourced from PubChem (CID 159019600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).