3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid

C31H27FN2O5S — CID 136655303

IUPAC3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
SMILESCC(=CCc1ccc(C)c2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5cc(F)ccc45)c3O)c[nH]c12)CO
InChIInChI=1S/C31H27FN2O5S/c1-14(13-35)3-5-16-6-4-15(2)22-20(12-33-25(16)22)27(36)30-28(37)24(29(40-30)31(38)39)23-19-10-9-18(32)11-21(19)34-26(23)17-7-8-17/h3-4,6,9-12,17,33-35,37H,5,7-8,13H2,1-2H3,(H,38,39)
InChIKeyCKAJLRFZHRXMBS-UHFFFAOYSA-N
MW558.63 g/mol
LogP6.82
Rot. Bonds8

About 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid

3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid (PubChem CID 136655303) has the molecular formula C31H27FN2O5S and a molecular weight of 558.63 g/mol. Its IUPAC name is 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
PubChem CID136655303
Molecular FormulaC31H27FN2O5S
Molecular Weight558.63 g/mol
Exact Mass558.16
IUPAC Name3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
SMILESCC(=CCc1ccc(C)c2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5cc(F)ccc45)c3O)c[nH]c12)CO
InChIInChI=1S/C31H27FN2O5S/c1-14(13-35)3-5-16-6-4-15(2)22-20(12-33-25(16)22)27(36)30-28(37)24(29(40-30)31(38)39)23-19-10-9-18(32)11-21(19)34-26(23)17-7-8-17/h3-4,6,9-12,17,33-35,37H,5,7-8,13H2,1-2H3,(H,38,39)
InChIKeyCKAJLRFZHRXMBS-UHFFFAOYSA-N
XLogP6.82
TPSA126.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-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

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid (CID 136655303) is 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid is CC(=CCc1ccc(C)c2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5cc(F)ccc45)c3O)c[nH]c12)CO.
What is the InChIKey of 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is CKAJLRFZHRXMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O5S/c1-14(13-35)3-5-16-6-4-15(2)22-20(12-33-25(16)22)27(36)30-28(37)24(29(40-30)31(38)39)23-19-10-9-18(32)11-21(19)34-26(23)17-7-8-17/h3-4,6,9-12,17,33-35,37H,5,7-8,13H2,1-2H3,(H,38,39).
What are the key properties of 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?
3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 558.63 g/mol, XLogP of 6.82, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-4-methyl-1H-indole-3-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136655303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).