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

C25H22FN3O4S — CID 146350259

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-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]c(S(C)(=O)=O)cc12
InChIInChI=1S/C25H22FN3O4S/c1-12(2)21-22(15-5-4-6-18-16(15)11-20(28-18)34(3,32)33)24(25(30)31)29-23(21)17-9-13(26)10-19-14(17)7-8-27-19/h4-12,27-29H,1-3H3,(H,30,31)
InChIKeyMVRCNHRSZIYSJO-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.68
Rot. Bonds5

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

5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350259) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350259
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-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]c(S(C)(=O)=O)cc12
InChIInChI=1S/C25H22FN3O4S/c1-12(2)21-22(15-5-4-6-18-16(15)11-20(28-18)34(3,32)33)24(25(30)31)29-23(21)17-9-13(26)10-19-14(17)7-8-27-19/h4-12,27-29H,1-3H3,(H,30,31)
InChIKeyMVRCNHRSZIYSJO-UHFFFAOYSA-N
XLogP5.68
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-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-(2-methylsulfonyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350259) is 5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-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-(2-methylsulfonyl-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-(2-methylsulfonyl-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]c(S(C)(=O)=O)cc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is MVRCNHRSZIYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-12(2)21-22(15-5-4-6-18-16(15)11-20(28-18)34(3,32)33)24(25(30)31)29-23(21)17-9-13(26)10-19-14(17)7-8-27-19/h4-12,27-29H,1-3H3,(H,30,31).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-(2-methylsulfonyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 5.68, 5 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-(2-methylsulfonyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).