3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

C28H22N2O5 — CID 122688653

IUPAC3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(C(=O)N3CCOCC3)c(O)c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C28H22N2O5/c31-25-16-18(5-9-22(25)27(32)30-12-14-35-15-13-30)4-6-20-2-1-3-23(28(33)34)26(20)21-8-7-19-10-11-29-24(19)17-21/h1-3,5,7-11,16-17,29,31H,12-15H2,(H,33,34)
InChIKeySWJXPYJQEMRAGK-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.11
Rot. Bonds3

About 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 122688653) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
PubChem CID122688653
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Name3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(C(=O)N3CCOCC3)c(O)c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C28H22N2O5/c31-25-16-18(5-9-22(25)27(32)30-12-14-35-15-13-30)4-6-20-2-1-3-23(28(33)34)26(20)21-8-7-19-10-11-29-24(19)17-21/h1-3,5,7-11,16-17,29,31H,12-15H2,(H,33,34)
InChIKeySWJXPYJQEMRAGK-UHFFFAOYSA-N
XLogP4.11
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-sulfamoylphenyl)ethynyl]benzoic acid
CID 122688718
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551
2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
CID 122688755
2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
CID 141455280
2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid
CID 166656761
3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688617
methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate
CID 164889470
3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688531
3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688784
3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688466
2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid
CID 122688544
2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid
CID 166656033

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The IUPAC name of 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (CID 122688653) is 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.
What is the SMILES notation for 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The canonical SMILES for 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is O=C(O)c1cccc(C#Cc2ccc(C(=O)N3CCOCC3)c(O)c2)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The InChIKey is SWJXPYJQEMRAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5/c31-25-16-18(5-9-22(25)27(32)30-12-14-35-15-13-30)4-6-20-2-1-3-23(28(33)34)26(20)21-8-7-19-10-11-29-24(19)17-21/h1-3,5,7-11,16-17,29,31H,12-15H2,(H,33,34).
What are the key properties of 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 466.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 122688653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).