3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid

C24H23ClN2O5S — CID 174560960

IUPAC3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid
SMILESCC(=O)N1CCc2cc(C=CCS(=O)(=O)n3c(CCC(=O)O)cc4cc(Cl)ccc43)ccc21
InChIInChI=1S/C24H23ClN2O5S/c1-16(28)26-11-10-18-13-17(4-7-22(18)26)3-2-12-33(31,32)27-21(6-9-24(29)30)15-19-14-20(25)5-8-23(19)27/h2-5,7-8,13-15H,6,9-12H2,1H3,(H,29,30)
InChIKeyZPDWHDIAJUNSEZ-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.11
Rot. Bonds7

About 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid

3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid (PubChem CID 174560960) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid
PubChem CID174560960
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid
SMILESCC(=O)N1CCc2cc(C=CCS(=O)(=O)n3c(CCC(=O)O)cc4cc(Cl)ccc43)ccc21
InChIInChI=1S/C24H23ClN2O5S/c1-16(28)26-11-10-18-13-17(4-7-22(18)26)3-2-12-33(31,32)27-21(6-9-24(29)30)15-19-14-20(25)5-8-23(19)27/h2-5,7-8,13-15H,6,9-12H2,1H3,(H,29,30)
InChIKeyZPDWHDIAJUNSEZ-UHFFFAOYSA-N
XLogP4.11
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid
CID 175274000
4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
CID 174667105
1-[5-[3-[6-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonylprop-1-enyl]-2,3-dihydroindol-1-yl]ethanone
CID 174588005
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid
CID 3239436
3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
CID 68675467
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)but-3-enyl]acetamide
CID 170489483
4-[[1-[3-[3-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
CID 174655368
3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid
CID 68677335
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,5-dichlorobenzenesulfonamide
CID 42388553
methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783994
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490
1-[5-(5-chloro-2-methylanilino)-2,3-dihydroindol-1-yl]ethanone
CID 110452814

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid (CID 174560960) is 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid is CC(=O)N1CCc2cc(C=CCS(=O)(=O)n3c(CCC(=O)O)cc4cc(Cl)ccc43)ccc21.
What is the InChIKey of 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid?
The InChIKey is ZPDWHDIAJUNSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-16(28)26-11-10-18-13-17(4-7-22(18)26)3-2-12-33(31,32)27-21(6-9-24(29)30)15-19-14-20(25)5-8-23(19)27/h2-5,7-8,13-15H,6,9-12H2,1H3,(H,29,30).
What are the key properties of 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid?
3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid has a molecular weight of 486.98 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(1-acetyl-2,3-dihydroindol-5-yl)prop-2-enylsulfonyl]-5-chloroindol-2-yl]propanoic acid is sourced from PubChem (CID 174560960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).