N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide

C36H33N3O6S — CID 54695058

IUPACN-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide
SMILESCn1c(=O)c(C(c2cccc3c2OCCO3)c2[nH]c3ccccc3c2CCNS(=O)(=O)Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C36H33N3O6S/c1-39-29-16-8-6-13-26(29)34(40)32(36(39)41)31(27-14-9-17-30-35(27)45-21-20-44-30)33-25(24-12-5-7-15-28(24)38-33)18-19-37-46(42,43)22-23-10-3-2-4-11-23/h2-17,31,37-38,40H,18-22H2,1H3
InChIKeyAFQIRJILJDXJPK-UHFFFAOYSA-N
MW635.74 g/mol
LogP5.34
Rot. Bonds9

About N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide

N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide (PubChem CID 54695058) has the molecular formula C36H33N3O6S and a molecular weight of 635.74 g/mol. Its IUPAC name is N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide
PubChem CID54695058
Molecular FormulaC36H33N3O6S
Molecular Weight635.74 g/mol
Exact Mass635.21
IUPAC NameN-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide
SMILESCn1c(=O)c(C(c2cccc3c2OCCO3)c2[nH]c3ccccc3c2CCNS(=O)(=O)Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C36H33N3O6S/c1-39-29-16-8-6-13-26(29)34(40)32(36(39)41)31(27-14-9-17-30-35(27)45-21-20-44-30)33-25(24-12-5-7-15-28(24)38-33)18-19-37-46(42,43)22-23-10-3-2-4-11-23/h2-17,31,37-38,40H,18-22H2,1H3
InChIKeyAFQIRJILJDXJPK-UHFFFAOYSA-N
XLogP5.34
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide (CID 54695058) is N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide is Cn1c(=O)c(C(c2cccc3c2OCCO3)c2[nH]c3ccccc3c2CCNS(=O)(=O)Cc2ccccc2)c(O)c2ccccc21.
What is the InChIKey of N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide?
The InChIKey is AFQIRJILJDXJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O6S/c1-39-29-16-8-6-13-26(29)34(40)32(36(39)41)31(27-14-9-17-30-35(27)45-21-20-44-30)33-25(24-12-5-7-15-28(24)38-33)18-19-37-46(42,43)22-23-10-3-2-4-11-23/h2-17,31,37-38,40H,18-22H2,1H3.
What are the key properties of N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide?
N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide has a molecular weight of 635.74 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2,3-dihydro-1,4-benzodioxin-5-yl-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 54695058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).