5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid

C27H21FN4O2S — CID 146350101

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(-c3ccsc3)cc12
InChIInChI=1S/C27H21FN4O2S/c1-13(2)22-23(17-4-7-30-26-19(17)11-20(31-26)14-5-8-35-12-14)25(27(33)34)32-24(22)18-9-15(28)10-21-16(18)3-6-29-21/h3-13,29,32H,1-2H3,(H,30,31)(H,33,34)
InChIKeySFSZEVHNJFLLOV-UHFFFAOYSA-N
MW484.56 g/mol
LogP7.40
Rot. Bonds5

About 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350101) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350101
Molecular FormulaC27H21FN4O2S
Molecular Weight484.56 g/mol
Exact Mass484.14
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(-c3ccsc3)cc12
InChIInChI=1S/C27H21FN4O2S/c1-13(2)22-23(17-4-7-30-26-19(17)11-20(31-26)14-5-8-35-12-14)25(27(33)34)32-24(22)18-9-15(28)10-21-16(18)3-6-29-21/h3-13,29,32H,1-2H3,(H,30,31)(H,33,34)
InChIKeySFSZEVHNJFLLOV-UHFFFAOYSA-N
XLogP7.40
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 57.40
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)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146350101) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-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-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(-c3ccsc3)cc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is SFSZEVHNJFLLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2S/c1-13(2)22-23(17-4-7-30-26-19(17)11-20(31-26)14-5-8-35-12-14)25(27(33)34)32-24(22)18-9-15(28)10-21-16(18)3-6-29-21/h3-13,29,32H,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 7.40, 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)-4-propan-2-yl-3-(2-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).