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

C30H25FN4O3S — CID 164951171

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(=O)NCc2nccs2)cc2c1C=CC2
InChIInChI=1S/C30H25FN4O3S/c1-15(2)25-26(28(30(37)38)35-27(25)22-12-18(31)13-23-20(22)6-7-32-23)21-11-17(10-16-4-3-5-19(16)21)29(36)34-14-24-33-8-9-39-24/h3,5-13,15,32,35H,4,14H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyBCTBZUCIBIWBOF-UHFFFAOYSA-N
MW540.62 g/mol
LogP6.75
Rot. Bonds7

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 164951171) has the molecular formula C30H25FN4O3S and a molecular weight of 540.62 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID164951171
Molecular FormulaC30H25FN4O3S
Molecular Weight540.62 g/mol
Exact Mass540.16
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(=O)NCc2nccs2)cc2c1C=CC2
InChIInChI=1S/C30H25FN4O3S/c1-15(2)25-26(28(30(37)38)35-27(25)22-12-18(31)13-23-20(22)6-7-32-23)21-11-17(10-16-4-3-5-19(16)21)29(36)34-14-24-33-8-9-39-24/h3,5-13,15,32,35H,4,14H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyBCTBZUCIBIWBOF-UHFFFAOYSA-N
XLogP6.75
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-[[3-Cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71450261
5-[[1-[[3-Cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71450262
5-[[2-[[3-Cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71459311
5-[[1-[[3-Cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71461069
5-[[2-[[3-Cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71461071
5-[[2-[[3-Cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71462823
5-[[2-[[3-Cyclopentyl-1-methyl-2-(2-phenyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71462824
5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-3-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146315755
5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146315759
5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350062
4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]-1H-indole-2-carboxylic acid
CID 146350065
3-[1-(carboxymethyl)-6-(trifluoromethyl)indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350067

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid (CID 164951171) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-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-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(C(=O)NCc2nccs2)cc2c1C=CC2.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is BCTBZUCIBIWBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O3S/c1-15(2)25-26(28(30(37)38)35-27(25)22-12-18(31)13-23-20(22)6-7-32-23)21-11-17(10-16-4-3-5-19(16)21)29(36)34-14-24-33-8-9-39-24/h3,5-13,15,32,35H,4,14H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 6.75, 7 rotatable bonds, 4 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-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 164951171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).