methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate

C22H15F2N3O2 — CID 71101512

IUPACmethyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2c[nH]c3ccc(F)cc23)c1-c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H15F2N3O2/c1-29-22(28)21-20(16-9-26-19-5-3-12(24)7-14(16)19)17(10-27-21)15-8-25-18-4-2-11(23)6-13(15)18/h2-10,25-27H,1H3
InChIKeyHBGKPJRALUPZNN-UHFFFAOYSA-N
MW391.38 g/mol
LogP5.38
Rot. Bonds3

About methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate

methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate (PubChem CID 71101512) has the molecular formula C22H15F2N3O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
PubChem CID71101512
Molecular FormulaC22H15F2N3O2
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Namemethyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2c[nH]c3ccc(F)cc23)c1-c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H15F2N3O2/c1-29-22(28)21-20(16-9-26-19-5-3-12(24)7-14(16)19)17(10-27-21)15-8-25-18-4-2-11(23)6-13(15)18/h2-10,25-27H,1H3
InChIKeyHBGKPJRALUPZNN-UHFFFAOYSA-N
XLogP5.38
TPSA73.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.38
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate (CID 71101512) is methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2c[nH]c3ccc(F)cc23)c1-c1c[nH]c2ccc(F)cc12.
What is the InChIKey of methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is HBGKPJRALUPZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2/c1-29-22(28)21-20(16-9-26-19-5-3-12(24)7-14(16)19)17(10-27-21)15-8-25-18-4-2-11(23)6-13(15)18/h2-10,25-27H,1H3.
What are the key properties of methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 5.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71101512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).