(2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

C19H14FN3O2 — CID 86766022

IUPAC(2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESCc1cc(F)ccc1/N=C1\CC(=O)/C(=C/c2c[nH]c3ncccc23)O1
InChIInChI=1S/C19H14FN3O2/c1-11-7-13(20)4-5-15(11)23-18-9-16(24)17(25-18)8-12-10-22-19-14(12)3-2-6-21-19/h2-8,10H,9H2,1H3,(H,21,22)/b17-8-,23-18+
InChIKeyCIUXINGXNDQWMS-PTHIOARXSA-N
MW335.34 g/mol
LogP4.07
Rot. Bonds2

About (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

(2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (PubChem CID 86766022) has the molecular formula C19H14FN3O2 and a molecular weight of 335.34 g/mol. Its IUPAC name is (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.

Molecular Properties

Compound Name(2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
PubChem CID86766022
Molecular FormulaC19H14FN3O2
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC Name(2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESCc1cc(F)ccc1/N=C1\CC(=O)/C(=C/c2c[nH]c3ncccc23)O1
InChIInChI=1S/C19H14FN3O2/c1-11-7-13(20)4-5-15(11)23-18-9-16(24)17(25-18)8-12-10-22-19-14(12)3-2-6-21-19/h2-8,10H,9H2,1H3,(H,21,22)/b17-8-,23-18+
InChIKeyCIUXINGXNDQWMS-PTHIOARXSA-N
XLogP4.07
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The IUPAC name of (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (CID 86766022) is (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.
What is the SMILES notation for (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The canonical SMILES for (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is Cc1cc(F)ccc1/N=C1\CC(=O)/C(=C/c2c[nH]c3ncccc23)O1.
What is the InChIKey of (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The InChIKey is CIUXINGXNDQWMS-PTHIOARXSA-N. The full InChI is InChI=1S/C19H14FN3O2/c1-11-7-13(20)4-5-15(11)23-18-9-16(24)17(25-18)8-12-10-22-19-14(12)3-2-6-21-19/h2-8,10H,9H2,1H3,(H,21,22)/b17-8-,23-18+.
What are the key properties of (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
(2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one has a molecular weight of 335.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is sourced from PubChem (CID 86766022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).