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

C24H20FN3O2 — CID 146350062

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-(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-c1cccc2[nH]ccc12
InChIInChI=1S/C24H20FN3O2/c1-12(2)20-21(16-4-3-5-18-14(16)6-8-26-18)23(24(29)30)28-22(20)17-10-13(25)11-19-15(17)7-9-27-19/h3-12,26-28H,1-2H3,(H,29,30)
InChIKeyJUPYSMXJRJZUJO-UHFFFAOYSA-N
MW401.44 g/mol
LogP6.27
Rot. Bonds4

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

5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350062) has the molecular formula C24H20FN3O2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350062
Molecular FormulaC24H20FN3O2
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-(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-c1cccc2[nH]ccc12
InChIInChI=1S/C24H20FN3O2/c1-12(2)20-21(16-4-3-5-18-14(16)6-8-26-18)23(24(29)30)28-22(20)17-10-13(25)11-19-15(17)7-9-27-19/h3-12,26-28H,1-2H3,(H,29,30)
InChIKeyJUPYSMXJRJZUJO-UHFFFAOYSA-N
XLogP6.27
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-(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-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350062) is 5-(6-fluoro-1H-indol-4-yl)-3-(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-(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-(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-c1cccc2[nH]ccc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JUPYSMXJRJZUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2/c1-12(2)20-21(16-4-3-5-18-14(16)6-8-26-18)23(24(29)30)28-22(20)17-10-13(25)11-19-15(17)7-9-27-19/h3-12,26-28H,1-2H3,(H,29,30).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 6.27, 4 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).