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

C31H25FN2O3 — CID 122688531

IUPAC3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc3ccn(CC4CCOCC4)c3c2F)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C31H25FN2O3/c32-29-23(7-8-24-11-15-34(30(24)29)19-20-12-16-37-17-13-20)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)
InChIKeyHQKRTZZXCIYQDQ-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.45
Rot. Bonds4

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

3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 122688531) has the molecular formula C31H25FN2O3 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
PubChem CID122688531
Molecular FormulaC31H25FN2O3
Molecular Weight492.55 g/mol
Exact Mass492.18
IUPAC Name3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc3ccn(CC4CCOCC4)c3c2F)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C31H25FN2O3/c32-29-23(7-8-24-11-15-34(30(24)29)19-20-12-16-37-17-13-20)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)
InChIKeyHQKRTZZXCIYQDQ-UHFFFAOYSA-N
XLogP6.45
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid with MolForge

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Related Compounds

3-[2-[7-fluoro-1-[(1-oxothian-4-yl)methyl]indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 166656746
2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid
CID 122688624
3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688653
2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
CID 122688755
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551
methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate
CID 164889470
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
1-(oxan-4-ylmethyl)indole-4-carboxylic acid
CID 62385888
3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688617

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The IUPAC name of 3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (CID 122688531) is 3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.
What is the SMILES notation for 3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The canonical SMILES for 3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is O=C(O)c1cccc(C#Cc2ccc3ccn(CC4CCOCC4)c3c2F)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The InChIKey is HQKRTZZXCIYQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O3/c32-29-23(7-8-24-11-15-34(30(24)29)19-20-12-16-37-17-13-20)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-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 492.55 g/mol, XLogP of 6.45, 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-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 122688531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).