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

C26H24FN3O2S — CID 146350264

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCSCc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cc(F)cc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C26H24FN3O2S/c1-13(2)21-23(22-14(12-33-3)4-5-19-17(22)7-9-28-19)25(26(31)32)30-24(21)18-10-15(27)11-20-16(18)6-8-29-20/h4-11,13,28-30H,12H2,1-3H3,(H,31,32)
InChIKeyHVUOSRQHULTPQR-UHFFFAOYSA-N
MW461.56 g/mol
LogP7.14
Rot. Bonds6

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

5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350264) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350264
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCSCc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cc(F)cc3[nH]ccc23)c1C(C)C
InChIInChI=1S/C26H24FN3O2S/c1-13(2)21-23(22-14(12-33-3)4-5-19-17(22)7-9-28-19)25(26(31)32)30-24(21)18-10-15(27)11-20-16(18)6-8-29-20/h4-11,13,28-30H,12H2,1-3H3,(H,31,32)
InChIKeyHVUOSRQHULTPQR-UHFFFAOYSA-N
XLogP7.14
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-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-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350264) is 5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-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-[5-(methylsulfanylmethyl)-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-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CSCc1ccc2[nH]ccc2c1-c1c(C(=O)O)[nH]c(-c2cc(F)cc3[nH]ccc23)c1C(C)C.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is HVUOSRQHULTPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-13(2)21-23(22-14(12-33-3)4-5-19-17(22)7-9-28-19)25(26(31)32)30-24(21)18-10-15(27)11-20-16(18)6-8-29-20/h4-11,13,28-30H,12H2,1-3H3,(H,31,32).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 7.14, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylsulfanylmethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).