ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

C28H24FN3O2 — CID 86760954

IUPACethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C#N)c2c(C)cc(C)nc2n1C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C28H24FN3O2/c1-4-34-25(33)15-14-24-23(17-30)26-18(2)16-19(3)31-28(26)32(24)27(20-8-6-5-7-9-20)21-10-12-22(29)13-11-21/h5-16,27H,4H2,1-3H3/b15-14+
InChIKeyAIRIFILDKUPEAX-CCEZHUSRSA-N
MW453.52 g/mol
LogP5.88
Rot. Bonds6

About ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (PubChem CID 86760954) has the molecular formula C28H24FN3O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
PubChem CID86760954
Molecular FormulaC28H24FN3O2
Molecular Weight453.52 g/mol
Exact Mass453.19
IUPAC Nameethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C#N)c2c(C)cc(C)nc2n1C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C28H24FN3O2/c1-4-34-25(33)15-14-24-23(17-30)26-18(2)16-19(3)31-28(26)32(24)27(20-8-6-5-7-9-20)21-10-12-22(29)13-11-21/h5-16,27H,4H2,1-3H3/b15-14+
InChIKeyAIRIFILDKUPEAX-CCEZHUSRSA-N
XLogP5.88
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (CID 86760954) is ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C#N)c2c(C)cc(C)nc2n1C(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The InChIKey is AIRIFILDKUPEAX-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H24FN3O2/c1-4-34-25(33)15-14-24-23(17-30)26-18(2)16-19(3)31-28(26)32(24)27(20-8-6-5-7-9-20)21-10-12-22(29)13-11-21/h5-16,27H,4H2,1-3H3/b15-14+.
What are the key properties of ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate has a molecular weight of 453.52 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 86760954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).