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

C25H23FN4O4S — CID 146350110

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CS(N)(=O)=O
InChIInChI=1S/C25H23FN4O4S/c1-13(2)21-22(17-4-3-5-20-16(17)7-9-30(20)12-35(27,33)34)24(25(31)32)29-23(21)18-10-14(26)11-19-15(18)6-8-28-19/h3-11,13,28-29H,12H2,1-2H3,(H,31,32)(H2,27,33,34)
InChIKeyXCCGBDDFSYFPJA-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.99
Rot. Bonds6

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350110) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350110
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CS(N)(=O)=O
InChIInChI=1S/C25H23FN4O4S/c1-13(2)21-22(17-4-3-5-20-16(17)7-9-30(20)12-35(27,33)34)24(25(31)32)29-23(21)18-10-14(26)11-19-15(18)6-8-28-19/h3-11,13,28-29H,12H2,1-2H3,(H,31,32)(H2,27,33,34)
InChIKeyXCCGBDDFSYFPJA-UHFFFAOYSA-N
XLogP4.99
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350110) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)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-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CS(N)(=O)=O.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is XCCGBDDFSYFPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-13(2)21-22(17-4-3-5-20-16(17)7-9-30(20)12-35(27,33)34)24(25(31)32)29-23(21)18-10-14(26)11-19-15(18)6-8-28-19/h3-11,13,28-29H,12H2,1-2H3,(H,31,32)(H2,27,33,34).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 494.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).