N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide

C36H34N4O5S — CID 54695386

IUPACN-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCc2c(C(c3ccc(C)cc3)c3c(O)c4ccccc4n(C)c3=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C36H34N4O5S/c1-22-12-14-24(15-13-22)32(33-35(42)29-9-5-7-11-31(29)40(3)36(33)43)34-28(27-8-4-6-10-30(27)39-34)20-21-37-46(44,45)26-18-16-25(17-19-26)38-23(2)41/h4-19,32,37,39,42H,20-21H2,1-3H3,(H,38,41)
InChIKeyKAZBYZXHGDBULM-UHFFFAOYSA-N
MW634.76 g/mol
LogP5.69
Rot. Bonds9

About N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide

N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide (PubChem CID 54695386) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide
PubChem CID54695386
Molecular FormulaC36H34N4O5S
Molecular Weight634.76 g/mol
Exact Mass634.22
IUPAC NameN-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCc2c(C(c3ccc(C)cc3)c3c(O)c4ccccc4n(C)c3=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C36H34N4O5S/c1-22-12-14-24(15-13-22)32(33-35(42)29-9-5-7-11-31(29)40(3)36(33)43)34-28(27-8-4-6-10-30(27)39-34)20-21-37-46(44,45)26-18-16-25(17-19-26)38-23(2)41/h4-19,32,37,39,42H,20-21H2,1-3H3,(H,38,41)
InChIKeyKAZBYZXHGDBULM-UHFFFAOYSA-N
XLogP5.69
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide (CID 54695386) is N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCCc2c(C(c3ccc(C)cc3)c3c(O)c4ccccc4n(C)c3=O)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide?
The InChIKey is KAZBYZXHGDBULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-22-12-14-24(15-13-22)32(33-35(42)29-9-5-7-11-31(29)40(3)36(33)43)34-28(27-8-4-6-10-30(27)39-34)20-21-37-46(44,45)26-18-16-25(17-19-26)38-23(2)41/h4-19,32,37,39,42H,20-21H2,1-3H3,(H,38,41).
What are the key properties of N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide?
N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide has a molecular weight of 634.76 g/mol, XLogP of 5.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 54695386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).