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

C32H29FN4O3S — CID 162114239

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCCC(=O)c3nccs3)c2c1
InChIInChI=1S/C32H29FN4O3S/c1-17(2)27-28(30(32(39)40)36-29(27)23-15-19(33)16-24-20(23)6-8-34-24)22-13-18(3)14-25-21(22)7-11-37(25)10-4-5-26(38)31-35-9-12-41-31/h6-9,11-17,34,36H,4-5,10H2,1-3H3,(H,39,40)
InChIKeyZGOBUEGFTDDMFM-UHFFFAOYSA-N
MW568.67 g/mol
LogP8.17
Rot. Bonds9

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

5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 162114239) has the molecular formula C32H29FN4O3S and a molecular weight of 568.67 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID162114239
Molecular FormulaC32H29FN4O3S
Molecular Weight568.67 g/mol
Exact Mass568.19
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCCC(=O)c3nccs3)c2c1
InChIInChI=1S/C32H29FN4O3S/c1-17(2)27-28(30(32(39)40)36-29(27)23-15-19(33)16-24-20(23)6-8-34-24)22-13-18(3)14-25-21(22)7-11-37(25)10-4-5-26(38)31-35-9-12-41-31/h6-9,11-17,34,36H,4-5,10H2,1-3H3,(H,39,40)
InChIKeyZGOBUEGFTDDMFM-UHFFFAOYSA-N
XLogP8.17
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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

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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-[[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-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350062
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
3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350068
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350086
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(pyrrolidine-1-carbonyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350087
5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350088
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350093
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350108
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-(sulfamoylmethyl)indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350110

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 162114239) is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]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-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is Cc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCCC(=O)c3nccs3)c2c1.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZGOBUEGFTDDMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3S/c1-17(2)27-28(30(32(39)40)36-29(27)23-15-19(33)16-24-20(23)6-8-34-24)22-13-18(3)14-25-21(22)7-11-37(25)10-4-5-26(38)31-35-9-12-41-31/h6-9,11-17,34,36H,4-5,10H2,1-3H3,(H,39,40).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 568.67 g/mol, XLogP of 8.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 162114239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).