3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

C31H25FN2O3S — CID 166656746

IUPAC3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc3ccn(CC4CCS(=O)CC4)c3c2F)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C31H25FN2O3S/c32-29-23(7-8-24-11-15-34(30(24)29)19-20-12-16-38(37)17-13-20)6-5-22-2-1-3-26(31(35)36)28(22)25-9-4-21-10-14-33-27(21)18-25/h1-4,7-11,14-15,18,20,33H,12-13,16-17,19H2,(H,35,36)
InChIKeySURUOJMBSCWXSF-UHFFFAOYSA-N
MW524.62 g/mol
LogP6.19
Rot. Bonds4

About 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 166656746) has the molecular formula C31H25FN2O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
PubChem CID166656746
Molecular FormulaC31H25FN2O3S
Molecular Weight524.62 g/mol
Exact Mass524.16
IUPAC Name3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc3ccn(CC4CCS(=O)CC4)c3c2F)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C31H25FN2O3S/c32-29-23(7-8-24-11-15-34(30(24)29)19-20-12-16-38(37)17-13-20)6-5-22-2-1-3-26(31(35)36)28(22)25-9-4-21-10-14-33-27(21)18-25/h1-4,7-11,14-15,18,20,33H,12-13,16-17,19H2,(H,35,36)
InChIKeySURUOJMBSCWXSF-UHFFFAOYSA-N
XLogP6.19
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688531
2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid
CID 122688624
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551
2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid
CID 166656388
2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid
CID 122688718
2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
CID 141455280
2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid
CID 122688603
2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid
CID 166656033
3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688617
2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid
CID 122688515
2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid
CID 166656761
3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688653

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The IUPAC name of 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (CID 166656746) is 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.
What is the SMILES notation for 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The canonical SMILES for 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is O=C(O)c1cccc(C#Cc2ccc3ccn(CC4CCS(=O)CC4)c3c2F)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The InChIKey is SURUOJMBSCWXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O3S/c32-29-23(7-8-24-11-15-34(30(24)29)19-20-12-16-38(37)17-13-20)6-5-22-2-1-3-26(31(35)36)28(22)25-9-4-21-10-14-33-27(21)18-25/h1-4,7-11,14-15,18,20,33H,12-13,16-17,19H2,(H,35,36).
What are the key properties of 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 524.62 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 166656746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).