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

C26H24FN3O3 — CID 146350064

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)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-c1cccc2c1ccn2CCO
InChIInChI=1S/C26H24FN3O3/c1-14(2)22-23(18-4-3-5-21-17(18)7-9-30(21)10-11-31)25(26(32)33)29-24(22)19-12-15(27)13-20-16(19)6-8-28-20/h3-9,12-14,28-29,31H,10-11H2,1-2H3,(H,32,33)
InChIKeyDXSGSXOBMHEYED-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.74
Rot. Bonds6

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

5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350064) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350064
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)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-c1cccc2c1ccn2CCO
InChIInChI=1S/C26H24FN3O3/c1-14(2)22-23(18-4-3-5-21-17(18)7-9-30(21)10-11-31)25(26(32)33)29-24(22)19-12-15(27)13-20-16(19)6-8-28-20/h3-9,12-14,28-29,31H,10-11H2,1-2H3,(H,32,33)
InChIKeyDXSGSXOBMHEYED-UHFFFAOYSA-N
XLogP5.74
TPSA94.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350064) is 5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)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-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)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-c1cccc2c1ccn2CCO.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is DXSGSXOBMHEYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-14(2)22-23(18-4-3-5-21-17(18)7-9-30(21)10-11-31)25(26(32)33)29-24(22)19-12-15(27)13-20-16(19)6-8-28-20/h3-9,12-14,28-29,31H,10-11H2,1-2H3,(H,32,33).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 5.74, 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-[1-(2-hydroxyethyl)indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).