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

C23H18FN3O2S — CID 146350247

IUPAC3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-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-c1cccc2scnc12
InChIInChI=1S/C23H18FN3O2S/c1-11(2)18-19(14-4-3-5-17-20(14)26-10-30-17)22(23(28)29)27-21(18)15-8-12(24)9-16-13(15)6-7-25-16/h3-11,25,27H,1-2H3,(H,28,29)
InChIKeyCOTOIIBLHWHHBN-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.40
Rot. Bonds4

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

3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350247) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350247
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-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-c1cccc2scnc12
InChIInChI=1S/C23H18FN3O2S/c1-11(2)18-19(14-4-3-5-17-20(14)26-10-30-17)22(23(28)29)27-21(18)15-8-12(24)9-16-13(15)6-7-25-16/h3-11,25,27H,1-2H3,(H,28,29)
InChIKeyCOTOIIBLHWHHBN-UHFFFAOYSA-N
XLogP6.40
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350247) is 3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-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-c1cccc2scnc12.
What is the InChIKey of 3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is COTOIIBLHWHHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-11(2)18-19(14-4-3-5-17-20(14)26-10-30-17)22(23(28)29)27-21(18)15-8-12(24)9-16-13(15)6-7-25-16/h3-11,25,27H,1-2H3,(H,28,29).
What are the key properties of 3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 6.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).