4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid

C23H20N2O2S — CID 13362092

IUPAC4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid
SMILESCc1c(-c2cccnc2)n(CCSc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C23H20N2O2S/c1-16-20-6-2-3-7-21(20)25(22(16)18-5-4-12-24-15-18)13-14-28-19-10-8-17(9-11-19)23(26)27/h2-12,15H,13-14H2,1H3,(H,26,27)
InChIKeyPXNHVAJNWJNHFN-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.50
Rot. Bonds6

About 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid

4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid (PubChem CID 13362092) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid
PubChem CID13362092
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid
SMILESCc1c(-c2cccnc2)n(CCSc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C23H20N2O2S/c1-16-20-6-2-3-7-21(20)25(22(16)18-5-4-12-24-15-18)13-14-28-19-10-8-17(9-11-19)23(26)27/h2-12,15H,13-14H2,1H3,(H,26,27)
InChIKeyPXNHVAJNWJNHFN-UHFFFAOYSA-N
XLogP5.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
CID 9983759
5-Thiophen-3-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252996
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
4-[7,7-Dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid
CID 10028140
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
2-((4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)methyl)benzoic acid
CID 11211919
4-[[2-[1-(diphenylmethyl)-5-fluoro-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]benzoic acid
CID 11620682
4-[[2-[5-chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]ethyl]sulfinyl]benzoic acid
CID 11678127
4-[2-Ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid
CID 11952526

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid?
The IUPAC name of 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid (CID 13362092) is 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid is Cc1c(-c2cccnc2)n(CCSc2ccc(C(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid?
The InChIKey is PXNHVAJNWJNHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-16-20-6-2-3-7-21(20)25(22(16)18-5-4-12-24-15-18)13-14-28-19-10-8-17(9-11-19)23(26)27/h2-12,15H,13-14H2,1H3,(H,26,27).
What are the key properties of 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid?
4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid has a molecular weight of 388.49 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 13362092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).