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

C28H22FN5O3S — CID 146350280

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-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(C(=O)Nc3nccs3)cc12
InChIInChI=1S/C28H22FN5O3S/c1-13(2)22-23(25(27(36)37)33-24(22)18-10-14(29)11-20-15(18)6-7-30-20)16-4-3-5-19-17(16)12-21(32-19)26(35)34-28-31-8-9-38-28/h3-13,30,32-33H,1-2H3,(H,36,37)(H,31,34,35)
InChIKeyQUAKQTZGRIVAHY-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.98
Rot. Bonds6

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350280) has the molecular formula C28H22FN5O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-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-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350280
Molecular FormulaC28H22FN5O3S
Molecular Weight527.58 g/mol
Exact Mass527.14
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-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(C(=O)Nc3nccs3)cc12
InChIInChI=1S/C28H22FN5O3S/c1-13(2)22-23(25(27(36)37)33-24(22)18-10-14(29)11-20-15(18)6-7-30-20)16-4-3-5-19-17(16)12-21(32-19)26(35)34-28-31-8-9-38-28/h3-13,30,32-33H,1-2H3,(H,36,37)(H,31,34,35)
InChIKeyQUAKQTZGRIVAHY-UHFFFAOYSA-N
XLogP6.98
TPSA126.66 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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-[2-(1,3-thiazol-2-ylcarbamoyl)-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-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350280) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-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-(1,3-thiazol-2-ylcarbamoyl)-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-(1,3-thiazol-2-ylcarbamoyl)-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(C(=O)Nc3nccs3)cc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is QUAKQTZGRIVAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3S/c1-13(2)22-23(25(27(36)37)33-24(22)18-10-14(29)11-20-15(18)6-7-30-20)16-4-3-5-19-17(16)12-21(32-19)26(35)34-28-31-8-9-38-28/h3-13,30,32-33H,1-2H3,(H,36,37)(H,31,34,35).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 527.58 g/mol, XLogP of 6.98, 6 rotatable bonds, 5 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-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).