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

C24H18N2O3S — CID 141455280

IUPAC2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
SMILESCS(=O)Nc1cccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C24H18N2O3S/c1-30(29)26-20-6-2-4-16(14-20)8-9-18-5-3-7-21(24(27)28)23(18)19-11-10-17-12-13-25-22(17)15-19/h2-7,10-15,25-26H,1H3,(H,27,28)
InChIKeyWIMJRGLYWXQFPX-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.64
Rot. Bonds4

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

2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid (PubChem CID 141455280) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
PubChem CID141455280
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
SMILESCS(=O)Nc1cccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C24H18N2O3S/c1-30(29)26-20-6-2-4-16(14-20)8-9-18-5-3-7-21(24(27)28)23(18)19-11-10-17-12-13-25-22(17)15-19/h2-7,10-15,25-26H,1H3,(H,27,28)
InChIKeyWIMJRGLYWXQFPX-UHFFFAOYSA-N
XLogP4.64
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 141455279
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-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid
CID 166656388
3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688653
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-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid
CID 122688544
2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid
CID 166656761
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-[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 2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid (CID 141455280) is 2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid is CS(=O)Nc1cccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)c1.
What is the InChIKey of 2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid?
The InChIKey is WIMJRGLYWXQFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-30(29)26-20-6-2-4-16(14-20)8-9-18-5-3-7-21(24(27)28)23(18)19-11-10-17-12-13-25-22(17)15-19/h2-7,10-15,25-26H,1H3,(H,27,28).
What are the key properties of 2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid?
2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid has a molecular weight of 414.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 141455280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).