3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid

C23H20ClNO5S2 — CID 58838067

IUPAC3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H20ClNO5S2/c1-2-30-18-8-9-20-19(13-18)16(5-11-22(26)27)14-25(20)32(28,29)23-12-10-21(31-23)15-3-6-17(24)7-4-15/h3-4,6-10,12-14H,2,5,11H2,1H3,(H,26,27)
InChIKeyNHVKWJDNAVWAFX-UHFFFAOYSA-N
MW490.00 g/mol
LogP5.68
Rot. Bonds8

About 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid

3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid (PubChem CID 58838067) has the molecular formula C23H20ClNO5S2 and a molecular weight of 490.00 g/mol. Its IUPAC name is 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid
PubChem CID58838067
Molecular FormulaC23H20ClNO5S2
Molecular Weight490.00 g/mol
Exact Mass489.05
IUPAC Name3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H20ClNO5S2/c1-2-30-18-8-9-20-19(13-18)16(5-11-22(26)27)14-25(20)32(28,29)23-12-10-21(31-23)15-3-6-17(24)7-4-15/h3-4,6-10,12-14H,2,5,11H2,1H3,(H,26,27)
InChIKeyNHVKWJDNAVWAFX-UHFFFAOYSA-N
XLogP5.68
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid (CID 58838067) is 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The InChIKey is NHVKWJDNAVWAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5S2/c1-2-30-18-8-9-20-19(13-18)16(5-11-22(26)27)14-25(20)32(28,29)23-12-10-21(31-23)15-3-6-17(24)7-4-15/h3-4,6-10,12-14H,2,5,11H2,1H3,(H,26,27).
What are the key properties of 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid has a molecular weight of 490.00 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58838067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).