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

C24H21FN4O4S — CID 146350258

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-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(S(N)(=O)=O)cc12
InChIInChI=1S/C24H21FN4O4S/c1-11(2)20-21(14-4-3-5-17-15(14)10-19(28-17)34(26,32)33)23(24(30)31)29-22(20)16-8-12(25)9-18-13(16)6-7-27-18/h3-11,27-29H,1-2H3,(H,30,31)(H2,26,32,33)
InChIKeyKDDHIOYQXOTWBO-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.92
Rot. Bonds5

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350258) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-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-sulfamoyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350258
Molecular FormulaC24H21FN4O4S
Molecular Weight480.52 g/mol
Exact Mass480.13
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-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(S(N)(=O)=O)cc12
InChIInChI=1S/C24H21FN4O4S/c1-11(2)20-21(14-4-3-5-17-15(14)10-19(28-17)34(26,32)33)23(24(30)31)29-22(20)16-8-12(25)9-18-13(16)6-7-27-18/h3-11,27-29H,1-2H3,(H,30,31)(H2,26,32,33)
InChIKeyKDDHIOYQXOTWBO-UHFFFAOYSA-N
XLogP4.92
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-carbamoyl-1H-indol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350437
5-(6-fluoro-1H-indol-4-yl)-3-(2-formyloxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 153319416
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(2H-tetrazol-5-yl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350371
5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350221
2-[5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]acetic acid
CID 146350375
2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate
CID 153319411
5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350248
5-(6-fluoro-1H-indol-4-yl)-3-[5-(methoxymethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350378
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 153319414
3-(6-cyclopentyloxy-1H-indol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350098
3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350102
3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 164964489

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-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-sulfamoyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146350258) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-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-sulfamoyl-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-sulfamoyl-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(S(N)(=O)=O)cc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is KDDHIOYQXOTWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c1-11(2)20-21(14-4-3-5-17-15(14)10-19(28-17)34(26,32)33)23(24(30)31)29-22(20)16-8-12(25)9-18-13(16)6-7-27-18/h3-11,27-29H,1-2H3,(H,30,31)(H2,26,32,33).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-sulfamoyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 4.92, 5 rotatable bonds, 5 hydrogen bond donors, and 3 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-sulfamoyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).