3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid

C22H25ClN4O5S — CID 44624526

IUPAC3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C22H25ClN4O5S/c23-17-2-1-3-18(15-17)25-10-12-26(13-11-25)33(31,32)19-4-5-20-16(14-19)7-9-27(20)22(30)24-8-6-21(28)29/h1-5,14-15H,6-13H2,(H,24,30)(H,28,29)
InChIKeyLXPHSKWIYJFMFT-UHFFFAOYSA-N
MW492.99 g/mol
LogP2.40
Rot. Bonds6

About 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid

3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid (PubChem CID 44624526) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid
PubChem CID44624526
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C22H25ClN4O5S/c23-17-2-1-3-18(15-17)25-10-12-26(13-11-25)33(31,32)19-4-5-20-16(14-19)7-9-27(20)22(30)24-8-6-21(28)29/h1-5,14-15H,6-13H2,(H,24,30)(H,28,29)
InChIKeyLXPHSKWIYJFMFT-UHFFFAOYSA-N
XLogP2.40
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid (CID 44624526) is 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid?
The InChIKey is LXPHSKWIYJFMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5S/c23-17-2-1-3-18(15-17)25-10-12-26(13-11-25)33(31,32)19-4-5-20-16(14-19)7-9-27(20)22(30)24-8-6-21(28)29/h1-5,14-15H,6-13H2,(H,24,30)(H,28,29).
What are the key properties of 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid?
3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid has a molecular weight of 492.99 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 44624526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).