ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate

C22H18FIN4O2 — CID 59596516

IUPACethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(I)cc2F)c2cnccc2n1Cc1ccncc1
InChIInChI=1S/C22H18FIN4O2/c1-2-30-22(29)21-20(27-18-4-3-15(24)11-17(18)23)16-12-26-10-7-19(16)28(21)13-14-5-8-25-9-6-14/h3-12,27H,2,13H2,1H3
InChIKeyFZSHPIJSSYZGPI-UHFFFAOYSA-N
MW516.31 g/mol
LogP5.14
Rot. Bonds6

About ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate

ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 59596516) has the molecular formula C22H18FIN4O2 and a molecular weight of 516.31 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
PubChem CID59596516
Molecular FormulaC22H18FIN4O2
Molecular Weight516.31 g/mol
Exact Mass516.05
IUPAC Nameethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(I)cc2F)c2cnccc2n1Cc1ccncc1
InChIInChI=1S/C22H18FIN4O2/c1-2-30-22(29)21-20(27-18-4-3-15(24)11-17(18)23)16-12-26-10-7-19(16)28(21)13-14-5-8-25-9-6-14/h3-12,27H,2,13H2,1H3
InChIKeyFZSHPIJSSYZGPI-UHFFFAOYSA-N
XLogP5.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.31
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate (CID 59596516) is ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1c(Nc2ccc(I)cc2F)c2cnccc2n1Cc1ccncc1.
What is the InChIKey of ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate?
The InChIKey is FZSHPIJSSYZGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FIN4O2/c1-2-30-22(29)21-20(27-18-4-3-15(24)11-17(18)23)16-12-26-10-7-19(16)28(21)13-14-5-8-25-9-6-14/h3-12,27H,2,13H2,1H3.
What are the key properties of ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate?
ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 516.31 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 59596516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).