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

C27H21FN2O5S — CID 136625757

IUPAC3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
SMILESCC(=CCc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c[nH]c5cc(F)ccc45)c3O)c[nH]c12)CO
InChIInChI=1S/C27H21FN2O5S/c1-13(12-31)5-6-14-3-2-4-17-19(11-30-22(14)17)23(32)26-24(33)21(25(36-26)27(34)35)18-10-29-20-9-15(28)7-8-16(18)20/h2-5,7-11,29-31,33H,6,12H2,1H3,(H,34,35)
InChIKeySHVJOXVDNSBFIS-UHFFFAOYSA-N
MW504.54 g/mol
LogP5.63
Rot. Bonds7

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

3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid (PubChem CID 136625757) has the molecular formula C27H21FN2O5S and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
PubChem CID136625757
Molecular FormulaC27H21FN2O5S
Molecular Weight504.54 g/mol
Exact Mass504.12
IUPAC Name3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
SMILESCC(=CCc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c[nH]c5cc(F)ccc45)c3O)c[nH]c12)CO
InChIInChI=1S/C27H21FN2O5S/c1-13(12-31)5-6-14-3-2-4-17-19(11-30-22(14)17)23(32)26-24(33)21(25(36-26)27(34)35)18-10-29-20-9-15(28)7-8-16(18)20/h2-5,7-11,29-31,33H,6,12H2,1H3,(H,34,35)
InChIKeySHVJOXVDNSBFIS-UHFFFAOYSA-N
XLogP5.63
TPSA126.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid (CID 136625757) is 3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid is CC(=CCc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c[nH]c5cc(F)ccc45)c3O)c[nH]c12)CO.
What is the InChIKey of 3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is SHVJOXVDNSBFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O5S/c1-13(12-31)5-6-14-3-2-4-17-19(11-30-22(14)17)23(32)26-24(33)21(25(36-26)27(34)35)18-10-29-20-9-15(28)7-8-16(18)20/h2-5,7-11,29-31,33H,6,12H2,1H3,(H,34,35).
What are the key properties of 3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid?
3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 5.63, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136625757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).