5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C27H24FN3O4 — CID 146350095

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OC2COC2)cc2[nH]ccc12
InChIInChI=1S/C27H24FN3O4/c1-13(2)23-24(19-9-15(35-16-11-34-12-16)10-22-17(19)3-5-30-22)26(27(32)33)31-25(23)20-7-14(28)8-21-18(20)4-6-29-21/h3-10,13,16,29-31H,11-12H2,1-2H3,(H,32,33)
InChIKeyWSIYUZAIQGNOHW-UHFFFAOYSA-N
MW473.50 g/mol
LogP6.05
Rot. Bonds6

About 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350095) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350095
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OC2COC2)cc2[nH]ccc12
InChIInChI=1S/C27H24FN3O4/c1-13(2)23-24(19-9-15(35-16-11-34-12-16)10-22-17(19)3-5-30-22)26(27(32)33)31-25(23)20-7-14(28)8-21-18(20)4-6-29-21/h3-10,13,16,29-31H,11-12H2,1-2H3,(H,32,33)
InChIKeyWSIYUZAIQGNOHW-UHFFFAOYSA-N
XLogP6.05
TPSA103.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350095) is 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OC2COC2)cc2[nH]ccc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is WSIYUZAIQGNOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-13(2)23-24(19-9-15(35-16-11-34-12-16)10-22-17(19)3-5-30-22)26(27(32)33)31-25(23)20-7-14(28)8-21-18(20)4-6-29-21/h3-10,13,16,29-31H,11-12H2,1-2H3,(H,32,33).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 473.50 g/mol, XLogP of 6.05, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-[6-(oxetan-3-yloxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).