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

C27H22FN5O2 — CID 146350270

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c(-c3ccn[nH]3)cc12
InChIInChI=1S/C27H22FN5O2/c1-13(2)23-24(16-4-3-5-19-17(16)12-22(31-19)20-7-9-30-33-20)26(27(34)35)32-25(23)18-10-14(28)11-21-15(18)6-8-29-21/h3-13,29,31-32H,1-2H3,(H,30,33)(H,34,35)
InChIKeyBPTKUBZRSJDUOD-UHFFFAOYSA-N
MW467.50 g/mol
LogP6.66
Rot. Bonds5

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350270) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350270
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c(-c3ccn[nH]3)cc12
InChIInChI=1S/C27H22FN5O2/c1-13(2)23-24(16-4-3-5-19-17(16)12-22(31-19)20-7-9-30-33-20)26(27(34)35)32-25(23)18-10-14(28)11-21-15(18)6-8-29-21/h3-13,29,31-32H,1-2H3,(H,30,33)(H,34,35)
InChIKeyBPTKUBZRSJDUOD-UHFFFAOYSA-N
XLogP6.66
TPSA113.35 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Analyze 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350270) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c(-c3ccn[nH]3)cc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is BPTKUBZRSJDUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-13(2)23-24(16-4-3-5-19-17(16)12-22(31-19)20-7-9-30-33-20)26(27(34)35)32-25(23)18-10-14(28)11-21-15(18)6-8-29-21/h3-13,29,31-32H,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 6.66, 5 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1H-pyrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).