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

C21H23ClN4O5S — CID 44624185

IUPAC2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C21H23ClN4O5S/c22-16-2-1-3-17(13-16)24-8-10-25(11-9-24)32(30,31)18-4-5-19-15(12-18)6-7-26(19)21(29)23-14-20(27)28/h1-5,12-13H,6-11,14H2,(H,23,29)(H,27,28)
InChIKeyUBVVTDCKDDURLB-UHFFFAOYSA-N
MW478.96 g/mol
LogP2.01
Rot. Bonds5

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

2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid (PubChem CID 44624185) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid
PubChem CID44624185
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C21H23ClN4O5S/c22-16-2-1-3-17(13-16)24-8-10-25(11-9-24)32(30,31)18-4-5-19-15(12-18)6-7-26(19)21(29)23-14-20(27)28/h1-5,12-13H,6-11,14H2,(H,23,29)(H,27,28)
InChIKeyUBVVTDCKDDURLB-UHFFFAOYSA-N
XLogP2.01
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid (CID 44624185) is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid is O=C(O)CNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid?
The InChIKey is UBVVTDCKDDURLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c22-16-2-1-3-17(13-16)24-8-10-25(11-9-24)32(30,31)18-4-5-19-15(12-18)6-7-26(19)21(29)23-14-20(27)28/h1-5,12-13H,6-11,14H2,(H,23,29)(H,27,28).
What are the key properties of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid?
2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid has a molecular weight of 478.96 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 44624185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).