N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide

C26H25N3O3S — CID 126600962

IUPACN-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)c3c(c2)N(Cc2ccccc2)CC3)c2ccccc2c1=O
InChIInChI=1S/C26H25N3O3S/c1-28-17-23(20-10-6-7-11-21(20)26(28)30)19-14-24(27-33(2,31)32)22-12-13-29(25(22)15-19)16-18-8-4-3-5-9-18/h3-11,14-15,17,27H,12-13,16H2,1-2H3
InChIKeyPGDPQXDDOAIUHI-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.14
Rot. Bonds5

About N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide

N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide (PubChem CID 126600962) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide
PubChem CID126600962
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)c3c(c2)N(Cc2ccccc2)CC3)c2ccccc2c1=O
InChIInChI=1S/C26H25N3O3S/c1-28-17-23(20-10-6-7-11-21(20)26(28)30)19-14-24(27-33(2,31)32)22-12-13-29(25(22)15-19)16-18-8-4-3-5-9-18/h3-11,14-15,17,27H,12-13,16H2,1-2H3
InChIKeyPGDPQXDDOAIUHI-UHFFFAOYSA-N
XLogP4.14
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide (CID 126600962) is N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)c3c(c2)N(Cc2ccccc2)CC3)c2ccccc2c1=O.
What is the InChIKey of N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide?
The InChIKey is PGDPQXDDOAIUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-28-17-23(20-10-6-7-11-21(20)26(28)30)19-14-24(27-33(2,31)32)22-12-13-29(25(22)15-19)16-18-8-4-3-5-9-18/h3-11,14-15,17,27H,12-13,16H2,1-2H3.
What are the key properties of N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide?
N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide has a molecular weight of 459.57 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide is sourced from PubChem (CID 126600962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).