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

C27H27ClN4O5S — CID 44624739

IUPACmethyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C27H27ClN4O5S/c1-37-26(33)23-7-2-3-8-24(23)29-27(34)32-12-11-19-17-22(9-10-25(19)32)38(35,36)31-15-13-30(14-16-31)21-6-4-5-20(28)18-21/h2-10,17-18H,11-16H2,1H3,(H,29,34)
InChIKeyMNDMPZSSPZBHAI-UHFFFAOYSA-N
MW555.06 g/mol
LogP4.23
Rot. Bonds5

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

methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate (PubChem CID 44624739) has the molecular formula C27H27ClN4O5S and a molecular weight of 555.06 g/mol. Its IUPAC name is methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate
PubChem CID44624739
Molecular FormulaC27H27ClN4O5S
Molecular Weight555.06 g/mol
Exact Mass554.14
IUPAC Namemethyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C27H27ClN4O5S/c1-37-26(33)23-7-2-3-8-24(23)29-27(34)32-12-11-19-17-22(9-10-25(19)32)38(35,36)31-15-13-30(14-16-31)21-6-4-5-20(28)18-21/h2-10,17-18H,11-16H2,1H3,(H,29,34)
InChIKeyMNDMPZSSPZBHAI-UHFFFAOYSA-N
XLogP4.23
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.06
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate (CID 44624739) is methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate?
The InChIKey is MNDMPZSSPZBHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5S/c1-37-26(33)23-7-2-3-8-24(23)29-27(34)32-12-11-19-17-22(9-10-25(19)32)38(35,36)31-15-13-30(14-16-31)21-6-4-5-20(28)18-21/h2-10,17-18H,11-16H2,1H3,(H,29,34).
What are the key properties of methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate?
methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate has a molecular weight of 555.06 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoate is sourced from PubChem (CID 44624739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).