N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide

C26H23N3O3S — CID 122623617

IUPACN-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4ccccc4)c3c2)c2ccccc2c1=O
InChIInChI=1S/C26H23N3O3S/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/h3-15,17,27H,16H2,1-2H3
InChIKeyBEARFMQOFNAZGQ-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.58
Rot. Bonds5

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

N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide (PubChem CID 122623617) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide
PubChem CID122623617
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC NameN-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4ccccc4)c3c2)c2ccccc2c1=O
InChIInChI=1S/C26H23N3O3S/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/h3-15,17,27H,16H2,1-2H3
InChIKeyBEARFMQOFNAZGQ-UHFFFAOYSA-N
XLogP4.58
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-(Naphthalen-1-yl)-1-pentyl-1H-indole-3-carboxamide
CID 54752945
N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
CID 146036007
4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
CID 60164834
N-2-Naphthalenyl-1-pentyl-1H-indole-3-carboxamide
CID 56642424
1-(5-Fluoropentyl)-N-1-naphthalenyl-1H-indole-3-carboxamide
CID 118796566
4-({3-[(dimethylamino)methyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
CID 137634156
1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 166635064
SARS-CoV-2 PLpro Inhibitor, 27
CID 39704311
3-benzoyl-7-phenyl-6H-pyrrolo[3,2-f]quinolin-9-one
CID 137650371
3-(dimethylamino)-N-(3-indol-1-ylpropyl)benzamide
CID 9118951
4-tert-butyl-N-(1H-indol-4-yl)benzamide
CID 2817700
N-[4-(3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-9-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
CID 9869993

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide (CID 122623617) is N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4ccccc4)c3c2)c2ccccc2c1=O.
What is the InChIKey of N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide?
The InChIKey is BEARFMQOFNAZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/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/h3-15,17,27H,16H2,1-2H3.
What are the key properties of N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide?
N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)indol-4-yl]methanesulfonamide has a molecular weight of 457.56 g/mol, XLogP of 4.58, 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)indol-4-yl]methanesulfonamide is sourced from PubChem (CID 122623617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).