ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate

C17H14FN3O3 — CID 86665254

IUPACethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncc(F)cc21
InChIInChI=1S/C17H14FN3O3/c1-2-24-15(22)10-3-9-5-17(6-13(9)19-7-10)12-4-11(18)8-20-14(12)21-16(17)23/h3-4,7-8H,2,5-6H2,1H3,(H,20,21,23)/t17-/m0/s1
InChIKeyABKNVOPRBTXNSL-KRWDZBQOSA-N
MW327.32 g/mol
LogP1.78
Rot. Bonds2

About ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate

ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate (PubChem CID 86665254) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate
PubChem CID86665254
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Nameethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncc(F)cc21
InChIInChI=1S/C17H14FN3O3/c1-2-24-15(22)10-3-9-5-17(6-13(9)19-7-10)12-4-11(18)8-20-14(12)21-16(17)23/h3-4,7-8H,2,5-6H2,1H3,(H,20,21,23)/t17-/m0/s1
InChIKeyABKNVOPRBTXNSL-KRWDZBQOSA-N
XLogP1.78
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate?
The IUPAC name of ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate (CID 86665254) is ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate.
What is the SMILES notation for ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate?
The canonical SMILES for ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate is CCOC(=O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncc(F)cc21.
What is the InChIKey of ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate?
The InChIKey is ABKNVOPRBTXNSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-2-24-15(22)10-3-9-5-17(6-13(9)19-7-10)12-4-11(18)8-20-14(12)21-16(17)23/h3-4,7-8H,2,5-6H2,1H3,(H,20,21,23)/t17-/m0/s1.
What are the key properties of ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate?
ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate has a molecular weight of 327.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate is sourced from PubChem (CID 86665254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).