2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid

C29H20N2O3 — CID 122688580

IUPAC2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(COc3cccnc3)cc2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H20N2O3/c32-29(33)26-5-1-3-23(28(26)24-13-12-22-14-16-31-27(22)17-24)11-10-20-6-8-21(9-7-20)19-34-25-4-2-15-30-18-25/h1-9,12-18,31H,19H2,(H,32,33)
InChIKeyMTPQHWLOCAQMJW-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.91
Rot. Bonds5

About 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid

2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid (PubChem CID 122688580) has the molecular formula C29H20N2O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid
PubChem CID122688580
Molecular FormulaC29H20N2O3
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC Name2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(COc3cccnc3)cc2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H20N2O3/c32-29(33)26-5-1-3-23(28(26)24-13-12-22-14-16-31-27(22)17-24)11-10-20-6-8-21(9-7-20)19-34-25-4-2-15-30-18-25/h1-9,12-18,31H,19H2,(H,32,33)
InChIKeyMTPQHWLOCAQMJW-UHFFFAOYSA-N
XLogP5.91
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.91
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

2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid
CID 122688544
3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688466
3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid
CID 135360500
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-(3-sulfamoylphenyl)ethynyl]benzoic acid
CID 122688718
2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid
CID 122688603
2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
CID 122688755
3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 140930240
2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
CID 141455280
2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid
CID 168867007
3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688653
2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid
CID 166656761

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid (CID 122688580) is 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid is O=C(O)c1cccc(C#Cc2ccc(COc3cccnc3)cc2)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid?
The InChIKey is MTPQHWLOCAQMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O3/c32-29(33)26-5-1-3-23(28(26)24-13-12-22-14-16-31-27(22)17-24)11-10-20-6-8-21(9-7-20)19-34-25-4-2-15-30-18-25/h1-9,12-18,31H,19H2,(H,32,33).
What are the key properties of 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid?
2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid has a molecular weight of 444.49 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 122688580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).