dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate

C24H19F2N3O4 — CID 71221796

IUPACdimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(C2CNc3ccc(F)cc32)c1-c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C24H19F2N3O4/c1-32-23(30)21-19(15-9-27-17-5-3-11(25)7-13(15)17)20(22(29-21)24(31)33-2)16-10-28-18-6-4-12(26)8-14(16)18/h3-9,16,27-29H,10H2,1-2H3
InChIKeyPVYYZSXNGXSYJH-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.57
Rot. Bonds4

About dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate

dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 71221796) has the molecular formula C24H19F2N3O4 and a molecular weight of 451.43 g/mol. Its IUPAC name is dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
PubChem CID71221796
Molecular FormulaC24H19F2N3O4
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Namedimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(C2CNc3ccc(F)cc32)c1-c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C24H19F2N3O4/c1-32-23(30)21-19(15-9-27-17-5-3-11(25)7-13(15)17)20(22(29-21)24(31)33-2)16-10-28-18-6-4-12(26)8-14(16)18/h3-9,16,27-29H,10H2,1-2H3
InChIKeyPVYYZSXNGXSYJH-UHFFFAOYSA-N
XLogP4.57
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (CID 71221796) is dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c(C2CNc3ccc(F)cc32)c1-c1c[nH]c2ccc(F)cc12.
What is the InChIKey of dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is PVYYZSXNGXSYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O4/c1-32-23(30)21-19(15-9-27-17-5-3-11(25)7-13(15)17)20(22(29-21)24(31)33-2)16-10-28-18-6-4-12(26)8-14(16)18/h3-9,16,27-29H,10H2,1-2H3.
What are the key properties of dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 451.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)-4-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 71221796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).